[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid

C29H30ClN5O4S — CID 137351781

IUPAC[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C29H30ClN5O4S/c1-2-18-15-20(19-7-9-24(10-8-19)35-40(38,39)26-6-4-3-5-25(26)30)16-21-17-31-28(34-27(18)21)32-22-11-13-23(14-12-22)33-29(36)37/h3-10,15-17,22-23,33,35H,2,11-14H2,1H3,(H,36,37)(H,31,32,34)
InChIKeyQCESHLCRBWHVST-UHFFFAOYSA-N
MW580.11 g/mol
LogP6.30
Rot. Bonds8

About [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid

[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 137351781) has the molecular formula C29H30ClN5O4S and a molecular weight of 580.11 g/mol. Its IUPAC name is [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID137351781
Molecular FormulaC29H30ClN5O4S
Molecular Weight580.11 g/mol
Exact Mass579.17
IUPAC Name[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12
InChIInChI=1S/C29H30ClN5O4S/c1-2-18-15-20(19-7-9-24(10-8-19)35-40(38,39)26-6-4-3-5-25(26)30)16-21-17-31-28(34-27(18)21)32-22-11-13-23(14-12-22)33-29(36)37/h3-10,15-17,22-23,33,35H,2,11-14H2,1H3,(H,36,37)(H,31,32,34)
InChIKeyQCESHLCRBWHVST-UHFFFAOYSA-N
XLogP6.30
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid (CID 137351781) is [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc2cnc(NC3CCC(NC(=O)O)CC3)nc12.
What is the InChIKey of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is QCESHLCRBWHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4S/c1-2-18-15-20(19-7-9-24(10-8-19)35-40(38,39)26-6-4-3-5-25(26)30)16-21-17-31-28(34-27(18)21)32-22-11-13-23(14-12-22)33-29(36)37/h3-10,15-17,22-23,33,35H,2,11-14H2,1H3,(H,36,37)(H,31,32,34).
What are the key properties of [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 580.11 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 137351781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).