(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

C15H21BrN2O4S2 — CID 10622822

IUPAC(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIInChI=1S/C15H21BrN2O4S2/c1-10-9-11(16)5-6-12(10)24(21,22)18-7-4-8-23-15(2,3)13(18)14(19)17-20/h5-6,9,13,20H,4,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyYTCCTPYUECNUFO-ZDUSSCGKSA-N
MW437.38 g/mol
LogP2.54
Rot. Bonds3

About (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide

(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (PubChem CID 10622822) has the molecular formula C15H21BrN2O4S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
PubChem CID10622822
Molecular FormulaC15H21BrN2O4S2
Molecular Weight437.38 g/mol
Exact Mass436.01
IUPAC Name(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIInChI=1S/C15H21BrN2O4S2/c1-10-9-11(16)5-6-12(10)24(21,22)18-7-4-8-23-15(2,3)13(18)14(19)17-20/h5-6,9,13,20H,4,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1
InChIKeyYTCCTPYUECNUFO-ZDUSSCGKSA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide (CID 10622822) is (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO.
What is the InChIKey of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
The InChIKey is YTCCTPYUECNUFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BrN2O4S2/c1-10-9-11(16)5-6-12(10)24(21,22)18-7-4-8-23-15(2,3)13(18)14(19)17-20/h5-6,9,13,20H,4,7-8H2,1-3H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide?
(3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10622822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).