1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene

C13H21BrClN3O2S — CID 106090210

IUPAC1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
SMILESCC(C)NCCCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H21BrClN3O2S/c1-10(2)16-7-4-8-18(3)21(19,20)17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16-17H,4,7-8H2,1-3H3
InChIKeyQJCSRKIWSIPTLY-UHFFFAOYSA-N
MW398.75 g/mol
LogP3.08
Rot. Bonds8

About 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene

1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene (PubChem CID 106090210) has the molecular formula C13H21BrClN3O2S and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
PubChem CID106090210
Molecular FormulaC13H21BrClN3O2S
Molecular Weight398.75 g/mol
Exact Mass397.02
IUPAC Name1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
SMILESCC(C)NCCCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H21BrClN3O2S/c1-10(2)16-7-4-8-18(3)21(19,20)17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16-17H,4,7-8H2,1-3H3
InChIKeyQJCSRKIWSIPTLY-UHFFFAOYSA-N
XLogP3.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106059485
4-chloro-1-methyl-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106031151
2-bromo-4-[[3-hydroxypropyl(methyl)sulfamoyl]amino]-1-methylbenzene
CID 114134965
2-chloro-1-methyl-4-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]benzene
CID 106039174
1-bromo-4-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-fluorobenzene
CID 106067142
2-bromo-1-fluoro-4-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106078274
1,4-difluoro-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106058043
2-bromo-5-[[butyl(methyl)sulfamoyl]amino]benzoic acid
CID 115296004
2-chloro-5-[1-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]ethyl]thiophene
CID 106003836
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-1-bromo-2-(trifluoromethyl)benzene
CID 106003250
2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]ethylbenzene
CID 106060187
4-bromo-1-chloro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106056678

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene?
The IUPAC name of 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene (CID 106090210) is 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene is CC(C)NCCCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene?
The InChIKey is QJCSRKIWSIPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClN3O2S/c1-10(2)16-7-4-8-18(3)21(19,20)17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16-17H,4,7-8H2,1-3H3.
What are the key properties of 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene?
1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene has a molecular weight of 398.75 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-4-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 106090210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).