N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide

C12H13BrN2O2S2 — CID 103110455

IUPACN-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H13BrN2O2S2/c1-8-9(3-2-4-11(8)14)7-15-19(16,17)12-10(13)5-6-18-12/h2-6,15H,7,14H2,1H3
InChIKeyUGPLOMCMDIGMNT-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.88
Rot. Bonds4

About N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide

N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide (PubChem CID 103110455) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
PubChem CID103110455
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H13BrN2O2S2/c1-8-9(3-2-4-11(8)14)7-15-19(16,17)12-10(13)5-6-18-12/h2-6,15H,7,14H2,1H3
InChIKeyUGPLOMCMDIGMNT-UHFFFAOYSA-N
XLogP2.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61072677
1-amino-3-[(dimethylsulfamoylamino)methyl]-2-methylbenzene
CID 103110527
N-[(3-amino-2-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 103110630
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 103110634
N-[(3-amino-2-methylphenyl)methyl]propane-1-sulfonamide
CID 103110469
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-sulfonamide
CID 84591422
3-bromo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 54952391
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
3-bromo-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 61073398
3-bromo-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
CID 61073396
3-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)thiophene-2-sulfonamide
CID 106406982

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide (CID 103110455) is N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide is Cc1c(N)cccc1CNS(=O)(=O)c1sccc1Br.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide?
The InChIKey is UGPLOMCMDIGMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c1-8-9(3-2-4-11(8)14)7-15-19(16,17)12-10(13)5-6-18-12/h2-6,15H,7,14H2,1H3.
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide?
N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide has a molecular weight of 361.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide is sourced from PubChem (CID 103110455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).