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

C29H36ClN5O4S — CID 69286261

IUPAC4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)N(C)C1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)34(3)21-11-14-29(15-12-21,18-40(38,39)22-7-5-4-6-8-22)35-16-13-25(27(35)36)31-26-23-17-20(30)9-10-24(23)32-28(37)33-26/h4-10,17,19,21,25H,11-16,18H2,1-3H3,(H2,31,32,33,37)/t21?,25-,29?/m0/s1
InChIKeyLABOBVHIFLFBLN-QGJHECOESA-N
MW586.16 g/mol
LogP4.08
Rot. Bonds8

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

4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (PubChem CID 69286261) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 4-[[(3S)-1-[1-(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-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
PubChem CID69286261
Molecular FormulaC29H36ClN5O4S
Molecular Weight586.16 g/mol
Exact Mass585.22
IUPAC Name4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)N(C)C1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)34(3)21-11-14-29(15-12-21,18-40(38,39)22-7-5-4-6-8-22)35-16-13-25(27(35)36)31-26-23-17-20(30)9-10-24(23)32-28(37)33-26/h4-10,17,19,21,25H,11-16,18H2,1-3H3,(H2,31,32,33,37)/t21?,25-,29?/m0/s1
InChIKeyLABOBVHIFLFBLN-QGJHECOESA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3S)-1-[1-(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-[1-(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-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (CID 69286261) is 4-[[(3S)-1-[1-(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-[1-(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-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is CC(C)N(C)C1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1.
What is the InChIKey of 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The InChIKey is LABOBVHIFLFBLN-QGJHECOESA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-19(2)34(3)21-11-14-29(15-12-21,18-40(38,39)22-7-5-4-6-8-22)35-16-13-25(27(35)36)31-26-23-17-20(30)9-10-24(23)32-28(37)33-26/h4-10,17,19,21,25H,11-16,18H2,1-3H3,(H2,31,32,33,37)/t21?,25-,29?/m0/s1.
What are the key properties of 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
4-[[(3S)-1-[1-(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 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 69286261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).