(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide

C18H20N2O3S2 — CID 9188617

IUPAC(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12-16-10-15(8-9-17(16)19-18(12)21)25(22,23)20(2)11-13-4-6-14(24-3)7-5-13/h4-10,12H,11H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyPKHJPVPLPKOYGN-LBPRGKRZSA-N
MW376.50 g/mol
LogP3.28
Rot. Bonds5

About (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide

(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 9188617) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID9188617
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCSc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12-16-10-15(8-9-17(16)19-18(12)21)25(22,23)20(2)11-13-4-6-14(24-3)7-5-13/h4-10,12H,11H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyPKHJPVPLPKOYGN-LBPRGKRZSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,3-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 9190933
(3S)-N,3-dimethyl-N-[(2-methylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9187654
(3R)-N-[(2-chlorophenyl)methyl]-N,3-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188492
N-(3-aminopropyl)-N,3-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 115318993
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
N,N-diethyl-2-[methyl-[[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]sulfonyl]amino]acetamide
CID 9188873
(3R)-3-methyl-2-oxo-N,N-bis(prop-2-enyl)-1,3-dihydroindole-5-sulfonamide
CID 9186128
(3R)-N-benzyl-N-(2-methoxyethyl)-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188424
3,4-diethoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 9188620
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 31534344
2-[methyl-[[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]sulfonyl]amino]-N-(4-methylphenyl)acetamide
CID 9187509
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
CID 62626247

Frequently Asked Questions

What is the IUPAC name of (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 9188617) is (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide is CSc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)cc1.
What is the InChIKey of (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is PKHJPVPLPKOYGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-16-10-15(8-9-17(16)19-18(12)21)25(22,23)20(2)11-13-4-6-14(24-3)7-5-13/h4-10,12H,11H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 9188617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).