2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide

C25H28ClN3O4S — CID 141338197

IUPAC2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide
SMILESCC1(C)CC(c2cc(C3CCNC3=O)ccc2Cl)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C25H28ClN3O4S/c1-25(2)13-22(18-11-14(3-7-20(18)26)17-9-10-27-24(17)31)28-21-8-4-15(12-19(21)25)23(30)29-34(32,33)16-5-6-16/h3-4,7-8,11-12,16-17,22,28H,5-6,9-10,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMUPCYNVLSSHNIU-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide

2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide (PubChem CID 141338197) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide
PubChem CID141338197
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC Name2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide
SMILESCC1(C)CC(c2cc(C3CCNC3=O)ccc2Cl)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIInChI=1S/C25H28ClN3O4S/c1-25(2)13-22(18-11-14(3-7-20(18)26)17-9-10-27-24(17)31)28-21-8-4-15(12-19(21)25)23(30)29-34(32,33)16-5-6-16/h3-4,7-8,11-12,16-17,22,28H,5-6,9-10,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMUPCYNVLSSHNIU-UHFFFAOYSA-N
XLogP4.00
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide (CID 141338197) is 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide is CC1(C)CC(c2cc(C3CCNC3=O)ccc2Cl)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.
What is the InChIKey of 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is MUPCYNVLSSHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-25(2)13-22(18-11-14(3-7-20(18)26)17-9-10-27-24(17)31)28-21-8-4-15(12-19(21)25)23(30)29-34(32,33)16-5-6-16/h3-4,7-8,11-12,16-17,22,28H,5-6,9-10,13H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide?
2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(2-oxopyrrolidin-3-yl)phenyl]-N-cyclopropylsulfonyl-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 141338197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).