N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

C21H27N3O3S — CID 23849761

IUPACN-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-4-8-19(9-5-17)16-22-21(25)23-12-3-13-24(15-14-23)28(26,27)20-10-6-18(2)7-11-20/h4-11H,3,12-16H2,1-2H3,(H,22,25)
InChIKeyIIHITEYEIOBCIS-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.91
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 23849761) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID23849761
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-4-8-19(9-5-17)16-22-21(25)23-12-3-13-24(15-14-23)28(26,27)20-10-6-18(2)7-11-20/h4-11H,3,12-16H2,1-2H3,(H,22,25)
InChIKeyIIHITEYEIOBCIS-UHFFFAOYSA-N
XLogP2.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 122561933
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
2-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 17248916
2-amino-2-(4-methylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 120667581

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 23849761) is N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is IIHITEYEIOBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-4-8-19(9-5-17)16-22-21(25)23-12-3-13-24(15-14-23)28(26,27)20-10-6-18(2)7-11-20/h4-11H,3,12-16H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 23849761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).