4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C18H21NO4S2 — CID 121192118

IUPAC4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C18H21NO4S2/c1-15-7-9-17(10-8-15)25(22,23)19-12-11-18(24(20,21)14-13-19)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeyXZQDQCOBTUQKBM-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.55
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192118) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192118
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C18H21NO4S2/c1-15-7-9-17(10-8-15)25(22,23)19-12-11-18(24(20,21)14-13-19)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeyXZQDQCOBTUQKBM-UHFFFAOYSA-N
XLogP2.55
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192118) is 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XZQDQCOBTUQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-15-7-9-17(10-8-15)25(22,23)19-12-11-18(24(20,21)14-13-19)16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 379.50 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).