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

C18H21N3O3S — CID 9031927

IUPAC(3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc21
InChIInChI=1S/C18H21N3O3S/c1-12-16-10-15(8-9-17(16)20-18(12)22)25(23,24)19-11-13-4-6-14(7-5-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyMIZQOOHVXJRWCJ-LBPRGKRZSA-N
MW359.45 g/mol
LogP2.29
Rot. Bonds5

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

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 9031927) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID9031927
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESC[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc21
InChIInChI=1S/C18H21N3O3S/c1-12-16-10-15(8-9-17(16)20-18(12)22)25(23,24)19-11-13-4-6-14(7-5-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyMIZQOOHVXJRWCJ-LBPRGKRZSA-N
XLogP2.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9189287
(3R)-3-methyl-2-oxo-N-(2-phenylethyl)-1,3-dihydroindole-5-sulfonamide
CID 9186065
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9186876
N-methyl-2-[[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]sulfonylamino]acetamide
CID 9189795
(3R)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9125333
2-hydroxy-3-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]propanoic acid
CID 66165853
(3S)-N-[2-(3-chlorophenyl)ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188688
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1H-quinoline-6-sulfonamide
CID 22548598
(3R)-3-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9187706
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 3822716
(3R)-3-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9186449
(3S)-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188617

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 9031927) is (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)NCc3ccc(N(C)C)cc3)cc21.
What is the InChIKey of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is MIZQOOHVXJRWCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-16-10-15(8-9-17(16)20-18(12)22)25(23,24)19-11-13-4-6-14(7-5-13)21(2)3/h4-10,12,19H,11H2,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 359.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 9031927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).