6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide

C29H32ClN3O3S — CID 58476199

IUPAC6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide
SMILESCN(C)c1ccc(-c2cccc(C3Nc4c(cc(Cl)cc4C(=O)NS(=O)(=O)C4CC4)CC3(C)C)c2)cc1
InChIInChI=1S/C29H32ClN3O3S/c1-29(2)17-21-15-22(30)16-25(28(34)32-37(35,36)24-12-13-24)26(21)31-27(29)20-7-5-6-19(14-20)18-8-10-23(11-9-18)33(3)4/h5-11,14-16,24,27,31H,12-13,17H2,1-4H3,(H,32,34)
InChIKeyDTXRPIXYCBOQSB-UHFFFAOYSA-N
MW538.11 g/mol
LogP6.03
Rot. Bonds6

About 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide

6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide (PubChem CID 58476199) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide
PubChem CID58476199
Molecular FormulaC29H32ClN3O3S
Molecular Weight538.11 g/mol
Exact Mass537.19
IUPAC Name6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide
SMILESCN(C)c1ccc(-c2cccc(C3Nc4c(cc(Cl)cc4C(=O)NS(=O)(=O)C4CC4)CC3(C)C)c2)cc1
InChIInChI=1S/C29H32ClN3O3S/c1-29(2)17-21-15-22(30)16-25(28(34)32-37(35,36)24-12-13-24)26(21)31-27(29)20-7-5-6-19(14-20)18-8-10-23(11-9-18)33(3)4/h5-11,14-16,24,27,31H,12-13,17H2,1-4H3,(H,32,34)
InChIKeyDTXRPIXYCBOQSB-UHFFFAOYSA-N
XLogP6.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide?
The IUPAC name of 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide (CID 58476199) is 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide.
What is the SMILES notation for 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide?
The canonical SMILES for 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide is CN(C)c1ccc(-c2cccc(C3Nc4c(cc(Cl)cc4C(=O)NS(=O)(=O)C4CC4)CC3(C)C)c2)cc1.
What is the InChIKey of 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide?
The InChIKey is DTXRPIXYCBOQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3S/c1-29(2)17-21-15-22(30)16-25(28(34)32-37(35,36)24-12-13-24)26(21)31-27(29)20-7-5-6-19(14-20)18-8-10-23(11-9-18)33(3)4/h5-11,14-16,24,27,31H,12-13,17H2,1-4H3,(H,32,34).
What are the key properties of 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide?
6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide has a molecular weight of 538.11 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropylsulfonyl-2-[3-[4-(dimethylamino)phenyl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-carboxamide is sourced from PubChem (CID 58476199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).