2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C18H27BrN4O4S — CID 55718768

IUPAC2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN4O4S/c1-21(2)18(25)14-22-10-3-11-23(13-12-22)17(24)8-9-20-28(26,27)16-6-4-15(19)5-7-16/h4-7,20H,3,8-14H2,1-2H3
InChIKeyAFCNKUMXPKRRAO-UHFFFAOYSA-N
MW475.41 g/mol
LogP0.74
Rot. Bonds7

About 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55718768) has the molecular formula C18H27BrN4O4S and a molecular weight of 475.41 g/mol. Its IUPAC name is 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55718768
Molecular FormulaC18H27BrN4O4S
Molecular Weight475.41 g/mol
Exact Mass474.09
IUPAC Name2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN4O4S/c1-21(2)18(25)14-22-10-3-11-23(13-12-22)17(24)8-9-20-28(26,27)16-6-4-15(19)5-7-16/h4-7,20H,3,8-14H2,1-2H3
InChIKeyAFCNKUMXPKRRAO-UHFFFAOYSA-N
XLogP0.74
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882
4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 46653083
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
(3S)-1-[3-[(4-bromophenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830900
3-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 9480766
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642077
4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide
CID 71906321
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55718768) is 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is AFCNKUMXPKRRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O4S/c1-21(2)18(25)14-22-10-3-11-23(13-12-22)17(24)8-9-20-28(26,27)16-6-4-15(19)5-7-16/h4-7,20H,3,8-14H2,1-2H3.
What are the key properties of 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 475.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).