2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide

C56H85BrCl2N12O6S3 — CID 158414207

IUPAC2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide
SMILESC.C.CC(C)Br.CC(C)N(CC1CCCN(c2nc(Cl)nc3ccccc23)C1)S(C)(=O)=O.CC(C)N(CC1CCCN(c2ncnc3ccccc23)C1)S(C)(=O)=O.CS(=O)(=O)NCC1CCCN(c2nc(Cl)nc3ccccc23)C1
InChIInChI=1S/C18H25ClN4O2S.C18H26N4O2S.C15H19ClN4O2S.C3H7Br.2CH4/c1-13(2)23(26(3,24)25)12-14-7-6-10-22(11-14)17-15-8-4-5-9-16(15)20-18(19)21-17;1-14(2)22(25(3,23)24)12-15-7-6-10-21(11-15)18-16-8-4-5-9-17(16)19-13-20-18;1-23(21,22)17-9-11-5-4-8-20(10-11)14-12-6-2-3-7-13(12)18-15(16)19-14;1-3(2)4;;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;2-3,6-7,11,17H,4-5,8-10H2,1H3;3H,1-2H3;2*1H4
InChIKeyGZRLHNBRBJEDPW-UHFFFAOYSA-N
MW1269.38 g/mol
LogP10.80
Rot. Bonds14

About 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide

2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide (PubChem CID 158414207) has the molecular formula C56H85BrCl2N12O6S3 and a molecular weight of 1269.38 g/mol. Its IUPAC name is 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide
PubChem CID158414207
Molecular FormulaC56H85BrCl2N12O6S3
Molecular Weight1269.38 g/mol
Exact Mass1266.44
IUPAC Name2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide
SMILESC.C.CC(C)Br.CC(C)N(CC1CCCN(c2nc(Cl)nc3ccccc23)C1)S(C)(=O)=O.CC(C)N(CC1CCCN(c2ncnc3ccccc23)C1)S(C)(=O)=O.CS(=O)(=O)NCC1CCCN(c2nc(Cl)nc3ccccc23)C1
InChIInChI=1S/C18H25ClN4O2S.C18H26N4O2S.C15H19ClN4O2S.C3H7Br.2CH4/c1-13(2)23(26(3,24)25)12-14-7-6-10-22(11-14)17-15-8-4-5-9-16(15)20-18(19)21-17;1-14(2)22(25(3,23)24)12-15-7-6-10-21(11-15)18-16-8-4-5-9-17(16)19-13-20-18;1-23(21,22)17-9-11-5-4-8-20(10-11)14-12-6-2-3-7-13(12)18-15(16)19-14;1-3(2)4;;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;2-3,6-7,11,17H,4-5,8-10H2,1H3;3H,1-2H3;2*1H4
InChIKeyGZRLHNBRBJEDPW-UHFFFAOYSA-N
XLogP10.80
TPSA207.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.38
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide?
The IUPAC name of 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide (CID 158414207) is 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide?
The canonical SMILES for 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide is C.C.CC(C)Br.CC(C)N(CC1CCCN(c2nc(Cl)nc3ccccc23)C1)S(C)(=O)=O.CC(C)N(CC1CCCN(c2ncnc3ccccc23)C1)S(C)(=O)=O.CS(=O)(=O)NCC1CCCN(c2nc(Cl)nc3ccccc23)C1.
What is the InChIKey of 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide?
The InChIKey is GZRLHNBRBJEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S.C18H26N4O2S.C15H19ClN4O2S.C3H7Br.2CH4/c1-13(2)23(26(3,24)25)12-14-7-6-10-22(11-14)17-15-8-4-5-9-16(15)20-18(19)21-17;1-14(2)22(25(3,23)24)12-15-7-6-10-21(11-15)18-16-8-4-5-9-17(16)19-13-20-18;1-23(21,22)17-9-11-5-4-8-20(10-11)14-12-6-2-3-7-13(12)18-15(16)19-14;1-3(2)4;;/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;2-3,6-7,11,17H,4-5,8-10H2,1H3;3H,1-2H3;2*1H4.
What are the key properties of 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide?
2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide has a molecular weight of 1269.38 g/mol, XLogP of 10.80, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(2-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-N-propan-2-ylmethanesulfonamide;methane;N-propan-2-yl-N-[(1-quinazolin-4-ylpiperidin-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 158414207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).