4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide

C30H30N2O4S2 — CID 1108481

IUPAC4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O4S2/c1-22-13-17-26(18-14-22)37(33,34)31-24(3)21-30(28-11-7-8-12-29(28)31)32(25-9-5-4-6-10-25)38(35,36)27-19-15-23(2)16-20-27/h4-20,24,30H,21H2,1-3H3/t24-,30+/m0/s1
InChIKeyPJFVQEHQUQNRBN-QABMSTFYSA-N
MW546.71 g/mol
LogP6.23
Rot. Bonds6

About 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide

4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 1108481) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
PubChem CID1108481
Molecular FormulaC30H30N2O4S2
Molecular Weight546.71 g/mol
Exact Mass546.16
IUPAC Name4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C30H30N2O4S2/c1-22-13-17-26(18-14-22)37(33,34)31-24(3)21-30(28-11-7-8-12-29(28)31)32(25-9-5-4-6-10-25)38(35,36)27-19-15-23(2)16-20-27/h4-20,24,30H,21H2,1-3H3/t24-,30+/m0/s1
InChIKeyPJFVQEHQUQNRBN-QABMSTFYSA-N
XLogP6.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-methyl-N-phenylbenzenesulfonamide
CID 3757061
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384908
N-[1-(4-chlorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859667
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-chloro-N-phenylbenzenesulfonamide
CID 41384904
N-[(2S,4R)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384880
4-chloro-N-[(2R,4S)-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 41384920
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
N-[4-[[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 6553976
1-(4-tert-butylphenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 55598551

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide (CID 1108481) is 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)N(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is PJFVQEHQUQNRBN-QABMSTFYSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-22-13-17-26(18-14-22)37(33,34)31-24(3)21-30(28-11-7-8-12-29(28)31)32(25-9-5-4-6-10-25)38(35,36)27-19-15-23(2)16-20-27/h4-20,24,30H,21H2,1-3H3/t24-,30+/m0/s1.
What are the key properties of 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide?
4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 546.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1108481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).