4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide

C15H17BrN2O2S — CID 61125461

IUPAC4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11-8-14(17)6-7-15(11)21(19,20)18(2)10-12-4-3-5-13(16)9-12/h3-9H,10,17H2,1-2H3
InChIKeyBPWVLVPREIEKNC-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.16
Rot. Bonds4

About 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide

4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide (PubChem CID 61125461) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
PubChem CID61125461
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11-8-14(17)6-7-15(11)21(19,20)18(2)10-12-4-3-5-13(16)9-12/h3-9H,10,17H2,1-2H3
InChIKeyBPWVLVPREIEKNC-UHFFFAOYSA-N
XLogP3.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61125375
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61128007
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
5-amino-N-[(4-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61106294
4-amino-2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43256596
2,5-dibromo-N-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 61060458
N-[(3-bromophenyl)methyl]-2-chloro-N-methylpyridine-3-sulfonamide
CID 61045073
4-amino-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 43258909
4-amino-N,2-dimethyl-N-(2-methylphenyl)benzenesulfonamide
CID 62001466
2,4-dibromo-N-[(3-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61217796
4-amino-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 61426919
4-amino-N-butyl-N,2-dimethylbenzenesulfonamide
CID 43258018

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide (CID 61125461) is 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide is Cc1cc(N)ccc1S(=O)(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is BPWVLVPREIEKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11-8-14(17)6-7-15(11)21(19,20)18(2)10-12-4-3-5-13(16)9-12/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide?
4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 61125461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).