3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride

C14H17Br2ClN2O4S2 — CID 159407379

IUPAC3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(Br)c1.Nc1cccc(Br)c1
InChIInChI=1S/C7H8BrNO2S.C6H6BrN.CH3ClO2S/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2-5,9H,1H3;1-4H,8H2;1H3
InChIKeyLODBIYHONSHKOC-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.04
Rot. Bonds2

About 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride

3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride (PubChem CID 159407379) has the molecular formula C14H17Br2ClN2O4S2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride.

Molecular Properties

Compound Name3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
PubChem CID159407379
Molecular FormulaC14H17Br2ClN2O4S2
Molecular Weight536.70 g/mol
Exact Mass533.87
IUPAC Name3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(Br)c1.Nc1cccc(Br)c1
InChIInChI=1S/C7H8BrNO2S.C6H6BrN.CH3ClO2S/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2-5,9H,1H3;1-4H,8H2;1H3
InChIKeyLODBIYHONSHKOC-UHFFFAOYSA-N
XLogP4.04
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride
CID 158930994
methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide
CID 159081432
N-(3-acetylphenyl)methanesulfonamide;1-(3-aminophenyl)ethanone
CID 157447458
1-bromo-3-(sulfamoylamino)benzene
CID 24707479
bis(3-bromoaniline);sulfate
CID 20836379
3-bromo-N-[(3-bromophenyl)sulfamoyl]aniline
CID 132513071
4-amino-N-(3-bromophenyl)-2,6-dichlorobenzenesulfonamide
CID 43257573
aniline;N-phenylmethanesulfonamide
CID 157318284
5-amino-N-(3-bromophenyl)-2-ethoxybenzenesulfonamide
CID 43662937
4-amino-N-(3-bromophenyl)-2-methoxybenzenesulfonamide
CID 43257571
2-amino-N-(3-bromophenyl)-6-methylbenzenesulfonamide
CID 43452387
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride?
The IUPAC name of 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride (CID 159407379) is 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride.
What is the SMILES notation for 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride?
The canonical SMILES for 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride is CS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(Br)c1.Nc1cccc(Br)c1.
What is the InChIKey of 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride?
The InChIKey is LODBIYHONSHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S.C6H6BrN.CH3ClO2S/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4/h2-5,9H,1H3;1-4H,8H2;1H3.
What are the key properties of 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride?
3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride has a molecular weight of 536.70 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride is sourced from PubChem (CID 159407379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).