(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide

C21H26N2O5S2 — CID 10527560

IUPAC(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCN(O)C(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCSC1(C)C
InChIInChI=1S/C21H26N2O5S2/c1-21(2)19(20(24)22(3)25)23(14-7-15-29-21)30(26,27)18-12-10-17(11-13-18)28-16-8-5-4-6-9-16/h4-6,8-13,19,25H,7,14-15H2,1-3H3/t19-/m0/s1
InChIKeyOSVBRBFAGFUIKL-IBGZPJMESA-N
MW450.58 g/mol
LogP3.60
Rot. Bonds5

About (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide

(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (PubChem CID 10527560) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
PubChem CID10527560
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCN(O)C(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCSC1(C)C
InChIInChI=1S/C21H26N2O5S2/c1-21(2)19(20(24)22(3)25)23(14-7-15-29-21)30(26,27)18-12-10-17(11-13-18)28-16-8-5-4-6-9-16/h4-6,8-13,19,25H,7,14-15H2,1-3H3/t19-/m0/s1
InChIKeyOSVBRBFAGFUIKL-IBGZPJMESA-N
XLogP3.60
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
butyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54558705
prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 22592895
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
CID 158713029
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (CID 10527560) is (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is CN(O)C(=O)[C@@H]1N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCCSC1(C)C.
What is the InChIKey of (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The InChIKey is OSVBRBFAGFUIKL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-21(2)19(20(24)22(3)25)23(14-7-15-29-21)30(26,27)18-12-10-17(11-13-18)28-16-8-5-4-6-9-16/h4-6,8-13,19,25H,7,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).