5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

C14H17BrN2O2S2 — CID 114625318

IUPAC5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1sccc1C
InChIInChI=1S/C14H17BrN2O2S2/c1-9-4-5-20-13(9)8-17(3)21(18,19)14-7-12(16)11(15)6-10(14)2/h4-7H,8,16H2,1-3H3
InChIKeyLBFTTXMFHOEJAC-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.53
Rot. Bonds4

About 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 114625318) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID114625318
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC Name5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1sccc1C
InChIInChI=1S/C14H17BrN2O2S2/c1-9-4-5-20-13(9)8-17(3)21(18,19)14-7-12(16)11(15)6-10(14)2/h4-7H,8,16H2,1-3H3
InChIKeyLBFTTXMFHOEJAC-UHFFFAOYSA-N
XLogP3.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81435953
2-amino-4-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 61115034
2-amino-3-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62058434
5-amino-4-bromo-N-(furan-3-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 114625431
4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652341
3-bromo-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652342
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162
2-chloro-4-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 134002504
5-amino-4-bromo-N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 114625195
N-[4-methoxy-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]phenyl]acetamide
CID 9406654
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
2,6-difluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 51183787

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (CID 114625318) is 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)N(C)Cc1sccc1C.
What is the InChIKey of 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is LBFTTXMFHOEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-9-4-5-20-13(9)8-17(3)21(18,19)14-7-12(16)11(15)6-10(14)2/h4-7H,8,16H2,1-3H3.
What are the key properties of 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 114625318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).