(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide

C19H23N3O5S2 — CID 10503128

IUPAC(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H23N3O5S2/c1-19(2)17(18(23)21-24)22(12-3-13-28-19)29(25,26)16-6-4-14(5-7-16)27-15-8-10-20-11-9-15/h4-11,17,24H,3,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyGAQJSKIBXSLAJK-KRWDZBQOSA-N
MW437.54 g/mol
LogP2.65
Rot. Bonds5

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

(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (PubChem CID 10503128) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
PubChem CID10503128
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C19H23N3O5S2/c1-19(2)17(18(23)21-24)22(12-3-13-28-19)29(25,26)16-6-4-14(5-7-16)27-15-8-10-20-11-9-15/h4-11,17,24H,3,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyGAQJSKIBXSLAJK-KRWDZBQOSA-N
XLogP2.65
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide (CID 10503128) is (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO.
What is the InChIKey of (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
The InChIKey is GAQJSKIBXSLAJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-19(2)17(18(23)21-24)22(12-3-13-28-19)29(25,26)16-6-4-14(5-7-16)27-15-8-10-20-11-9-15/h4-11,17,24H,3,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide?
(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 10503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).