2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide

C16H17NO4S2 — CID 14947421

IUPAC2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CCS2(=O)=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-13-6-8-16(9-7-13)23(20,21)17-12-15-5-3-2-4-14(15)10-11-22(17,18)19/h2-9H,10-12H2,1H3
InChIKeyUBSMYXQHTGJXPC-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.07
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide

2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide (PubChem CID 14947421) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide
PubChem CID14947421
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CCS2(=O)=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-13-6-8-16(9-7-13)23(20,21)17-12-15-5-3-2-4-14(15)10-11-22(17,18)19/h2-9H,10-12H2,1H3
InChIKeyUBSMYXQHTGJXPC-UHFFFAOYSA-N
XLogP2.07
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 124709196
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 20896758
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
CID 102483043
11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine
CID 25137087
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide (CID 14947421) is 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CCS2(=O)=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide?
The InChIKey is UBSMYXQHTGJXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-13-6-8-16(9-7-13)23(20,21)17-12-15-5-3-2-4-14(15)10-11-22(17,18)19/h2-9H,10-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide?
2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide has a molecular weight of 351.45 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide is sourced from PubChem (CID 14947421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).