4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide

C18H20ClNO4S2 — CID 121192180

IUPAC4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CCC1c1ccccc1
InChIInChI=1S/C18H20ClNO4S2/c19-17-8-6-15(7-9-17)14-26(23,24)20-11-10-18(25(21,22)13-12-20)16-4-2-1-3-5-16/h1-9,18H,10-14H2
InChIKeyZAVNHSCGICUFRT-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.03
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide

4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192180) has the molecular formula C18H20ClNO4S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192180
Molecular FormulaC18H20ClNO4S2
Molecular Weight413.95 g/mol
Exact Mass413.05
IUPAC Name4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CCC1c1ccccc1
InChIInChI=1S/C18H20ClNO4S2/c19-17-8-6-15(7-9-17)14-26(23,24)20-11-10-18(25(21,22)13-12-20)16-4-2-1-3-5-16/h1-9,18H,10-14H2
InChIKeyZAVNHSCGICUFRT-UHFFFAOYSA-N
XLogP3.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
1-benzylsulfonyl-4-[(4-chlorophenoxy)methyl]piperidine
CID 110639138
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
CID 2738375
1-benzylsulfonyl-N-[2-(4-chlorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 86883702
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
4-[(3,5-difluorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191726
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192180) is 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CCC1c1ccccc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZAVNHSCGICUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S2/c19-17-8-6-15(7-9-17)14-26(23,24)20-11-10-18(25(21,22)13-12-20)16-4-2-1-3-5-16/h1-9,18H,10-14H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 413.95 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).