3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

C29H38ClIN6O3S — CID 89376615

IUPAC3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(Cl)cc(CI)c1
InChIInChI=1S/C29H38ClIN6O3S/c30-24-15-23(18-31)16-25(17-24)41(38,39)34-20-22-7-5-21(6-8-22)19-33-29-35-27-4-2-1-3-26(27)28(36-29)32-9-10-37-11-13-40-14-12-37/h1-4,15-17,21-22,34H,5-14,18-20H2,(H2,32,33,35,36)
InChIKeyIMEWTHOMWMBTRO-UHFFFAOYSA-N
MW713.09 g/mol
LogP5.16
Rot. Bonds12

About 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 89376615) has the molecular formula C29H38ClIN6O3S and a molecular weight of 713.09 g/mol. Its IUPAC name is 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID89376615
Molecular FormulaC29H38ClIN6O3S
Molecular Weight713.09 g/mol
Exact Mass712.15
IUPAC Name3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(Cl)cc(CI)c1
InChIInChI=1S/C29H38ClIN6O3S/c30-24-15-23(18-31)16-25(17-24)41(38,39)34-20-22-7-5-21(6-8-22)19-33-29-35-27-4-2-1-3-26(27)28(36-29)32-9-10-37-11-13-40-14-12-37/h1-4,15-17,21-22,34H,5-14,18-20H2,(H2,32,33,35,36)
InChIKeyIMEWTHOMWMBTRO-UHFFFAOYSA-N
XLogP5.16
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.09
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 44129056
CID 44129056
CID 44129130
CID 44129130
CID 44129135
CID 44129135
CID 44129209
CID 44129209
CID 118987448
CID 118987448
CID 86273722
CID 86273722
CID 86273962
CID 86273962
CID 1182103
CID 1182103
CID 1642427
CID 1642427
CID 40225212
CID 40225212
CID 155807030
CID 155807030
CID 155811879
CID 155811879

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 89376615) is 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(CNc2nc(NCCN3CCOCC3)c3ccccc3n2)CC1)c1cc(Cl)cc(CI)c1.
What is the InChIKey of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is IMEWTHOMWMBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClIN6O3S/c30-24-15-23(18-31)16-25(17-24)41(38,39)34-20-22-7-5-21(6-8-22)19-33-29-35-27-4-2-1-3-26(27)28(36-29)32-9-10-37-11-13-40-14-12-37/h1-4,15-17,21-22,34H,5-14,18-20H2,(H2,32,33,35,36).
What are the key properties of 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 713.09 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(iodomethyl)-N-[[4-[[[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 89376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).