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

C29H36ClN5O4S — CID 69040070

IUPAC4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)CNC1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)17-31-21-10-13-29(14-11-21,18-40(38,39)22-6-4-3-5-7-22)35-15-12-25(27(35)36)32-26-23-16-20(30)8-9-24(23)33-28(37)34-26/h3-9,16,19,21,25,31H,10-15,17-18H2,1-2H3,(H2,32,33,34,37)/t21?,25-,29?/m0/s1
InChIKeyMYBANDHTYRLWJI-QGJHECOESA-N
MW586.16 g/mol
LogP3.99
Rot. Bonds9

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

4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (PubChem CID 69040070) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
PubChem CID69040070
Molecular FormulaC29H36ClN5O4S
Molecular Weight586.16 g/mol
Exact Mass585.22
IUPAC Name4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
SMILESCC(C)CNC1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](Nc3nc(=O)[nH]c4ccc(Cl)cc34)C2=O)CC1
InChIInChI=1S/C29H36ClN5O4S/c1-19(2)17-31-21-10-13-29(14-11-21,18-40(38,39)22-6-4-3-5-7-22)35-15-12-25(27(35)36)32-26-23-16-20(30)8-9-24(23)33-28(37)34-26/h3-9,16,19,21,25,31H,10-15,17-18H2,1-2H3,(H2,32,33,34,37)/t21?,25-,29?/m0/s1
InChIKeyMYBANDHTYRLWJI-QGJHECOESA-N
XLogP3.99
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.16
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The IUPAC name of 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one (CID 69040070) is 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The canonical SMILES for 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is CC(C)CNC1CCC(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-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
The InChIKey is MYBANDHTYRLWJI-QGJHECOESA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-19(2)17-31-21-10-13-29(14-11-21,18-40(38,39)22-6-4-3-5-7-22)35-15-12-25(27(35)36)32-26-23-16-20(30)8-9-24(23)33-28(37)34-26/h3-9,16,19,21,25,31H,10-15,17-18H2,1-2H3,(H2,32,33,34,37)/t21?,25-,29?/m0/s1.
What are the key properties of 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one?
4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one has a molecular weight of 586.16 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-[1-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 69040070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).