N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide

C14H17BrN2O2S2 — CID 61457749

IUPACN-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide
SMILESCCCN(Cc1cccc(N)c1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-2-7-17(10-11-4-3-5-12(16)9-11)21(18,19)14-13(15)6-8-20-14/h3-6,8-9H,2,7,10,16H2,1H3
InChIKeyZTGMTOSFTIFHPH-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.69
Rot. Bonds6

About N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide

N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide (PubChem CID 61457749) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide
PubChem CID61457749
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC NameN-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide
SMILESCCCN(Cc1cccc(N)c1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-2-7-17(10-11-4-3-5-12(16)9-11)21(18,19)14-13(15)6-8-20-14/h3-6,8-9H,2,7,10,16H2,1H3
InChIKeyZTGMTOSFTIFHPH-UHFFFAOYSA-N
XLogP3.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.69
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

3-bromo-N,N-dipropylthiophene-2-sulfonamide
CID 55136537
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 61458158
3-[[[methyl(propan-2-yl)sulfamoyl]-propylamino]methyl]aniline
CID 61455986
N-[(3-aminophenyl)methyl]-1,1-difluoro-N-propylmethanesulfonamide
CID 43383975
N-(4-aminophenyl)-3-bromo-N-propylthiophene-2-sulfonamide
CID 63234111
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
3-bromo-N-[(3-hydroxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61456216
N-[(3-aminophenyl)methyl]-N-ethyl-5-methylthiophene-2-sulfonamide
CID 43459044
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
ethyl 2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]acetate
CID 61069107
N-[(3-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413803

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide (CID 61457749) is N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide is CCCN(Cc1cccc(N)c1)S(=O)(=O)c1sccc1Br.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide?
The InChIKey is ZTGMTOSFTIFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-2-7-17(10-11-4-3-5-12(16)9-11)21(18,19)14-13(15)6-8-20-14/h3-6,8-9H,2,7,10,16H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide?
N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-bromo-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 61457749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).