(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

C36H56N4O12S4 — CID 159431861

IUPAC(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
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H28N2O7S2.C18H28N2O5S2/c1-4-5-12-27-14-7-9-15(10-8-14)29(25,26)20-11-6-13-28(23,24)18(2,3)16(20)17(21)19-22;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t2*16-/m00/s1
InChIKeyLRBVFUBVVYOMRA-QSZVZPBDSA-N
MW865.13 g/mol
LogP3.97
Rot. Bonds14

About (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

(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 (PubChem CID 159431861) has the molecular formula C36H56N4O12S4 and a molecular weight of 865.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159431861
Molecular FormulaC36H56N4O12S4
Molecular Weight865.13 g/mol
Exact Mass864.28
IUPAC Name(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
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C18H28N2O7S2.C18H28N2O5S2/c1-4-5-12-27-14-7-9-15(10-8-14)29(25,26)20-11-6-13-28(23,24)18(2,3)16(20)17(21)19-22;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t2*16-/m00/s1
InChIKeyLRBVFUBVVYOMRA-QSZVZPBDSA-N
XLogP3.97
TPSA226.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.13
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 54464687
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
CID 160758922
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
butyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54558705

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1.CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (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?
The InChIKey is LRBVFUBVVYOMRA-QSZVZPBDSA-N. The full InChI is InChI=1S/C18H28N2O7S2.C18H28N2O5S2/c1-4-5-12-27-14-7-9-15(10-8-14)29(25,26)20-11-6-13-28(23,24)18(2,3)16(20)17(21)19-22;1-4-5-12-25-14-7-9-15(10-8-14)27(23,24)20-11-6-13-26-18(2,3)16(20)17(21)19-22/h7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21);7-10,16,22H,4-6,11-13H2,1-3H3,(H,19,21)/t2*16-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 865.13 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159431861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).