(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide

C17H17N3O2S2 — CID 40954244

IUPAC(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S2/c1-11-8-12-9-13(24(18,21)22)6-7-15(12)20(11)10-17-19-14-4-2-3-5-16(14)23-17/h2-7,9,11H,8,10H2,1H3,(H2,18,21,22)/t11-/m0/s1
InChIKeyXYDVHKDIIAPKFF-NSHDSACASA-N
MW359.48 g/mol
LogP2.89
Rot. Bonds3

About (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide

(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 40954244) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID40954244
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S2/c1-11-8-12-9-13(24(18,21)22)6-7-15(12)20(11)10-17-19-14-4-2-3-5-16(14)23-17/h2-7,9,11H,8,10H2,1H3,(H2,18,21,22)/t11-/m0/s1
InChIKeyXYDVHKDIIAPKFF-NSHDSACASA-N
XLogP2.89
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-2,3-dihydroindole-6-sulfonamide
CID 56792914
(2S)-1-[(2-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40954492
2-methyl-1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 42926233
(2S)-2-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 40809955
(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 25336713
(2S)-1-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 34918753
(2R)-1-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 25355714
1-[[5-(1-hydroxyethyl)-2-methoxyphenyl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 42946432
ethyl (4S)-6-[[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838457
N-butyl-2-[(2S)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]acetamide
CID 34918587
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
CID 8568042
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 40954244) is (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide is C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2ccccc2s1.
What is the InChIKey of (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is XYDVHKDIIAPKFF-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-8-12-9-13(24(18,21)22)6-7-15(12)20(11)10-17-19-14-4-2-3-5-16(14)23-17/h2-7,9,11H,8,10H2,1H3,(H2,18,21,22)/t11-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide?
(2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 359.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzothiazol-2-ylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 40954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).