2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide

C32H35ClFN5O2S — CID 137351815

IUPAC2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N4CCCC4)CC3)nc12
InChIInChI=1S/C32H35ClFN5O2S/c1-2-21-17-23(22-9-14-29(28(34)19-22)38-42(40,41)30-8-4-3-7-27(30)33)18-24-20-35-32(37-31(21)24)36-25-10-12-26(13-11-25)39-15-5-6-16-39/h3-4,7-9,14,17-20,25-26,38H,2,5-6,10-13,15-16H2,1H3,(H,35,36,37)
InChIKeyHHCYCBGXAUXIKG-UHFFFAOYSA-N
MW608.18 g/mol
LogP7.27
Rot. Bonds8

About 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide

2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide (PubChem CID 137351815) has the molecular formula C32H35ClFN5O2S and a molecular weight of 608.18 g/mol. Its IUPAC name is 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
PubChem CID137351815
Molecular FormulaC32H35ClFN5O2S
Molecular Weight608.18 g/mol
Exact Mass607.22
IUPAC Name2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N4CCCC4)CC3)nc12
InChIInChI=1S/C32H35ClFN5O2S/c1-2-21-17-23(22-9-14-29(28(34)19-22)38-42(40,41)30-8-4-3-7-27(30)33)18-24-20-35-32(37-31(21)24)36-25-10-12-26(13-11-25)39-15-5-6-16-39/h3-4,7-9,14,17-20,25-26,38H,2,5-6,10-13,15-16H2,1H3,(H,35,36,37)
InChIKeyHHCYCBGXAUXIKG-UHFFFAOYSA-N
XLogP7.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.18
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide (CID 137351815) is 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N4CCCC4)CC3)nc12.
What is the InChIKey of 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
The InChIKey is HHCYCBGXAUXIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O2S/c1-2-21-17-23(22-9-14-29(28(34)19-22)38-42(40,41)30-8-4-3-7-27(30)33)18-24-20-35-32(37-31(21)24)36-25-10-12-26(13-11-25)39-15-5-6-16-39/h3-4,7-9,14,17-20,25-26,38H,2,5-6,10-13,15-16H2,1H3,(H,35,36,37).
What are the key properties of 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide?
2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide has a molecular weight of 608.18 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[8-ethyl-2-[(4-pyrrolidin-1-ylcyclohexyl)amino]quinazolin-6-yl]-2-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 137351815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).