4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

C13H18BrN3O3S — CID 52865112

IUPAC4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(N)=O)CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O3S/c1-10-3-4-12(11(14)9-10)21(19,20)17-6-2-5-16(7-8-17)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
InChIKeyYHKUGLIDHDWECP-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.53
Rot. Bonds2

About 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 52865112) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID52865112
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(N)=O)CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O3S/c1-10-3-4-12(11(14)9-10)21(19,20)17-6-2-5-16(7-8-17)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18)
InChIKeyYHKUGLIDHDWECP-UHFFFAOYSA-N
XLogP1.53
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 56510681
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
4-(2,5-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865075
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164
1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 52567580
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
1-(2-bromo-4-methylphenyl)sulfonyl-4-ethyl-4-methylpiperidine
CID 62733884
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 52865112) is 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCCN(C(N)=O)CC2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is YHKUGLIDHDWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c1-10-3-4-12(11(14)9-10)21(19,20)17-6-2-5-16(7-8-17)13(15)18/h3-4,9H,2,5-8H2,1H3,(H2,15,18).
What are the key properties of 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 376.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52865112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).