N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide

C28H31ClN6O2S — CID 137352585

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(N)CC3)nc2cc1C
InChIInChI=1S/C28H31ClN6O2S/c1-3-24-21(12-13-27(33-24)35-38(36,37)26-7-5-4-6-23(26)29)22-15-18-16-31-28(34-25(18)14-17(22)2)32-20-10-8-19(30)9-11-20/h4-7,12-16,19-20H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyRLBBAMXIVNAZOT-UHFFFAOYSA-N
MW551.12 g/mol
LogP5.70
Rot. Bonds7

About N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137352585) has the molecular formula C28H31ClN6O2S and a molecular weight of 551.12 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137352585
Molecular FormulaC28H31ClN6O2S
Molecular Weight551.12 g/mol
Exact Mass550.19
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(N)CC3)nc2cc1C
InChIInChI=1S/C28H31ClN6O2S/c1-3-24-21(12-13-27(33-24)35-38(36,37)26-7-5-4-6-23(26)29)22-15-18-16-31-28(34-25(18)14-17(22)2)32-20-10-8-19(30)9-11-20/h4-7,12-16,19-20H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyRLBBAMXIVNAZOT-UHFFFAOYSA-N
XLogP5.70
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.12
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137352585) is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide is CCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(N)CC3)nc2cc1C.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is RLBBAMXIVNAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2S/c1-3-24-21(12-13-27(33-24)35-38(36,37)26-7-5-4-6-23(26)29)22-15-18-16-31-28(34-25(18)14-17(22)2)32-20-10-8-19(30)9-11-20/h4-7,12-16,19-20H,3,8-11,30H2,1-2H3,(H,33,35)(H,31,32,34).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 551.12 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-ethyl-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137352585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).