(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid

C15H20BrNO4S2 — CID 10598306

IUPAC(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C15H20BrNO4S2/c1-10-9-11(16)5-6-12(10)23(20,21)17-7-4-8-22-15(2,3)13(17)14(18)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyXZDBNYKSPUOZNH-ZDUSSCGKSA-N
MW422.37 g/mol
LogP3.12
Rot. Bonds3

About (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid

(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid (PubChem CID 10598306) has the molecular formula C15H20BrNO4S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
PubChem CID10598306
Molecular FormulaC15H20BrNO4S2
Molecular Weight422.37 g/mol
Exact Mass421.00
IUPAC Name(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C15H20BrNO4S2/c1-10-9-11(16)5-6-12(10)23(20,21)17-7-4-8-22-15(2,3)13(17)14(18)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyXZDBNYKSPUOZNH-ZDUSSCGKSA-N
XLogP3.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid with MolForge

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Related Compounds

(S)-4-(4-bromo-2-methylphenylsulfonyl)-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 10622822
2-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120083951
(3S)-4-[4-(3-bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10116097
methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
CID 10574917
methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
CID 10598307
methyl (2S)-2-[(4-bromo-2-methylphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
CID 10599810
(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
CID 10763943
4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-3H-thiazepin-2-ium-3-carboxylic acid
CID 17896014
4-[4-(3-Bromophenyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441112
1-[(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050225
(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid
CID 59050235
(2S)-2-[(4-bromo-2-methylphenyl)sulfonyl-methylamino]-3-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 69951031

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid (CID 10598306) is (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid is Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The InChIKey is XZDBNYKSPUOZNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrNO4S2/c1-10-9-11(16)5-6-12(10)23(20,21)17-7-4-8-22-15(2,3)13(17)14(18)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid has a molecular weight of 422.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 10598306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).