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

C29H36ClN5O4S — CID 21088138

IUPAC4-[[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)(N2CCC(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)
InChIKeyLABOBVHIFLFBLN-UHFFFAOYSA-N
MW586.16 g/mol
LogP4.08
Rot. Bonds8

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

4-[[1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (PubChem CID 21088138) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 4-[[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-[[1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
PubChem CID21088138
Molecular FormulaC29H36ClN5O4S
Molecular Weight586.16 g/mol
Exact Mass585.22
IUPAC Name4-[[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)(N2CCC(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)
InChIKeyLABOBVHIFLFBLN-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-[[1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (CID 21088138) is 4-[[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-[[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-[[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)(N2CCC(Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1.
What is the InChIKey of 4-[[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-UHFFFAOYSA-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).
What are the key properties of 4-[[1-[1-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
4-[[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-[[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 21088138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).