2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide

C20H24N2O4S2 — CID 31920606

IUPAC2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CC[C@H](C)Sc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H24N2O4S2/c1-14-11-12-22(16-7-5-6-8-18(16)27-14)20(23)15-9-10-17(26-4)19(13-15)28(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyMURCZLUCIHRXJX-AWEZNQCLSA-N
MW420.56 g/mol
LogP3.48
Rot. Bonds4

About 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide

2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide (PubChem CID 31920606) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
PubChem CID31920606
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CC[C@H](C)Sc3ccccc32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H24N2O4S2/c1-14-11-12-22(16-7-5-6-8-18(16)27-14)20(23)15-9-10-17(26-4)19(13-15)28(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyMURCZLUCIHRXJX-AWEZNQCLSA-N
XLogP3.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide with MolForge

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Related Compounds

(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 39997273
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541436
2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42892997
2-methoxy-N,N-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 60605685
5-(5-bromo-2,3-dihydroindole-1-carbonyl)-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 52770474
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
2-methoxy-N,N-dimethyl-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17027735
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 24541524
N-benzyl-5-(2,3-dihydroindole-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 26290496
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide (CID 31920606) is 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide is COc1ccc(C(=O)N2CC[C@H](C)Sc3ccccc32)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide?
The InChIKey is MURCZLUCIHRXJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-14-11-12-22(16-7-5-6-8-18(16)27-14)20(23)15-9-10-17(26-4)19(13-15)28(24,25)21(2)3/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide?
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide has a molecular weight of 420.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 31920606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).