4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one

C29H36ClN5O4S — CID 69034728

IUPAC4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C29H36ClN5O4S/c1-18(2)34(3)21-10-12-26(19(15-21)17-40(38,39)22-7-5-4-6-8-22)35-14-13-25(28(35)36)31-27-23-16-20(30)9-11-24(23)32-29(37)33-27/h4-9,11,16,18-19,21,25-26H,10,12-15,17H2,1-3H3,(H2,31,32,33,37)/t19-,21+,25-,26-/m0/s1
InChIKeyZSMZZNAYTVLLOF-VTJBORKSSA-N
MW586.16 g/mol
LogP3.94
Rot. Bonds8

About 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one

4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (PubChem CID 69034728) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
PubChem CID69034728
Molecular FormulaC29H36ClN5O4S
Molecular Weight586.16 g/mol
Exact Mass585.22
IUPAC Name4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C29H36ClN5O4S/c1-18(2)34(3)21-10-12-26(19(15-21)17-40(38,39)22-7-5-4-6-8-22)35-14-13-25(28(35)36)31-27-23-16-20(30)9-11-24(23)32-29(37)33-27/h4-9,11,16,18-19,21,25-26H,10,12-15,17H2,1-3H3,(H2,31,32,33,37)/t19-,21+,25-,26-/m0/s1
InChIKeyZSMZZNAYTVLLOF-VTJBORKSSA-N
XLogP3.94
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The IUPAC name of 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (CID 69034728) is 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The canonical SMILES for 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The InChIKey is ZSMZZNAYTVLLOF-VTJBORKSSA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-18(2)34(3)21-10-12-26(19(15-21)17-40(38,39)22-7-5-4-6-8-22)35-14-13-25(28(35)36)31-27-23-16-20(30)9-11-24(23)32-29(37)33-27/h4-9,11,16,18-19,21,25-26H,10,12-15,17H2,1-3H3,(H2,31,32,33,37)/t19-,21+,25-,26-/m0/s1.
What are the key properties of 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one has a molecular weight of 586.16 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 69034728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).