1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene

C12H20ClN3O2S — CID 100655569

IUPAC1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene
SMILESC[C@H](N)CCNS(=O)(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H20ClN3O2S/c1-10(14)7-8-15-19(17,18)16(2)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3/t10-/m0/s1
InChIKeyJEYTWRMVUMPJQA-JTQLQIEISA-N
MW305.83 g/mol
LogP1.34
Rot. Bonds7

About 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene

1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene (PubChem CID 100655569) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene
PubChem CID100655569
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC Name1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene
SMILESC[C@H](N)CCNS(=O)(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H20ClN3O2S/c1-10(14)7-8-15-19(17,18)16(2)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3/t10-/m0/s1
InChIKeyJEYTWRMVUMPJQA-JTQLQIEISA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[[ethyl(methyl)sulfamoyl]amino]butane
CID 119972420
[methyl-[2-(methylamino)ethylsulfamoyl]amino]methylbenzene
CID 62659313
[2-(ethylamino)ethylsulfamoyl-methylamino]methylbenzene
CID 62664041
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
1-amino-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]benzene
CID 114804344
1-amino-4-[[tert-butylsulfamoyl(methyl)amino]methyl]benzene
CID 114804346
[5-hydroxypentylsulfamoyl(methyl)amino]methylbenzene
CID 107319507
2-amino-4-chloro-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61106855
[methyl-[[2-methyl-3-(methylamino)propyl]sulfamoyl]amino]methylbenzene
CID 115302718
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220733
4-[[benzyl(methyl)sulfamoyl]amino]-3-methylbutanoic acid
CID 81066544

Frequently Asked Questions

What is the IUPAC name of 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene?
The IUPAC name of 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene (CID 100655569) is 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene?
The canonical SMILES for 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene is C[C@H](N)CCNS(=O)(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene?
The InChIKey is JEYTWRMVUMPJQA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-10(14)7-8-15-19(17,18)16(2)9-11-3-5-12(13)6-4-11/h3-6,10,15H,7-9,14H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene?
1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene has a molecular weight of 305.83 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(3S)-3-aminobutyl]sulfamoyl-methylamino]methyl]-4-chlorobenzene is sourced from PubChem (CID 100655569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).