N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide

C15H22N2O3S2 — CID 87036643

IUPACN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C15H22N2O3S2/c1-22(19,20)12-14-5-3-13(4-6-14)11-16-15(18)17-7-2-9-21-10-8-17/h3-6H,2,7-12H2,1H3,(H,16,18)
InChIKeyDEHONHFIDWAJTD-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.88
Rot. Bonds4

About N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide

N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide (PubChem CID 87036643) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
PubChem CID87036643
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)N2CCCSCC2)cc1
InChIInChI=1S/C15H22N2O3S2/c1-22(19,20)12-14-5-3-13(4-6-14)11-16-15(18)17-7-2-9-21-10-8-17/h3-6H,2,7-12H2,1H3,(H,16,18)
InChIKeyDEHONHFIDWAJTD-UHFFFAOYSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 87036659
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55900486
2-[2-[(1,4-thiazepane-4-carbonylamino)methyl]phenyl]acetic acid
CID 81313280
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
N-benzylazonane-1-carboxamide
CID 130689649
N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111146048
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
4-methyl-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 115584071
N-[[2-(propoxymethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide
CID 87007951
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide (CID 87036643) is N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)N2CCCSCC2)cc1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is DEHONHFIDWAJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-22(19,20)12-14-5-3-13(4-6-14)11-16-15(18)17-7-2-9-21-10-8-17/h3-6H,2,7-12H2,1H3,(H,16,18).
What are the key properties of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide?
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 87036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).