(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane

C17H22ClN3O2S2 — CID 99878735

IUPAC(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCC(C)n1cnc(S(=O)(=O)N2CCS[C@H](c3ccccc3Cl)CC2)c1
InChIInChI=1S/C17H22ClN3O2S2/c1-13(2)20-11-17(19-12-20)25(22,23)21-8-7-16(24-10-9-21)14-5-3-4-6-15(14)18/h3-6,11-13,16H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyVSXZTFMVBAOVHI-INIZCTEOSA-N
MW399.97 g/mol
LogP3.99
Rot. Bonds4

About (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane

(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane (PubChem CID 99878735) has the molecular formula C17H22ClN3O2S2 and a molecular weight of 399.97 g/mol. Its IUPAC name is (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
PubChem CID99878735
Molecular FormulaC17H22ClN3O2S2
Molecular Weight399.97 g/mol
Exact Mass399.08
IUPAC Name(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
SMILESCC(C)n1cnc(S(=O)(=O)N2CCS[C@H](c3ccccc3Cl)CC2)c1
InChIInChI=1S/C17H22ClN3O2S2/c1-13(2)20-11-17(19-12-20)25(22,23)21-8-7-16(24-10-9-21)14-5-3-4-6-15(14)18/h3-6,11-13,16H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyVSXZTFMVBAOVHI-INIZCTEOSA-N
XLogP3.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
CID 90629980
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
N-(3-chlorophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085539
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
N-[(4-chlorophenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085542
N-(2-phenylpropyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085590
(4-methylpiperidin-1-yl)-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53007812
4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]morpholine-3,5-dione
CID 119105849
2-methyl-3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129329420

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The IUPAC name of (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane (CID 99878735) is (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The canonical SMILES for (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane is CC(C)n1cnc(S(=O)(=O)N2CCS[C@H](c3ccccc3Cl)CC2)c1.
What is the InChIKey of (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane?
The InChIKey is VSXZTFMVBAOVHI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22ClN3O2S2/c1-13(2)20-11-17(19-12-20)25(22,23)21-8-7-16(24-10-9-21)14-5-3-4-6-15(14)18/h3-6,11-13,16H,7-10H2,1-2H3/t16-/m0/s1.
What are the key properties of (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane?
(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane has a molecular weight of 399.97 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 99878735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).