N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide

C16H20N2O2S — CID 62502158

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc(CCN)cc2)c1
InChIInChI=1S/C16H20N2O2S/c1-13-3-2-4-16(11-13)21(19,20)18-12-15-7-5-14(6-8-15)9-10-17/h2-8,11,18H,9-10,12,17H2,1H3
InChIKeyRWKDYXZPOLMTRV-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.97
Rot. Bonds6

About N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide

N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide (PubChem CID 62502158) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide
PubChem CID62502158
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc(CCN)cc2)c1
InChIInChI=1S/C16H20N2O2S/c1-13-3-2-4-16(11-13)21(19,20)18-12-15-7-5-14(6-8-15)9-10-17/h2-8,11,18H,9-10,12,17H2,1H3
InChIKeyRWKDYXZPOLMTRV-UHFFFAOYSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107232038
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107234034
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N-[(3-chloro-4-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 3714590
N-[(2,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3680647
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704
3-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785691
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
5-(2-aminoethyl)-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 60903374
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide (CID 62502158) is N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCc2ccc(CCN)cc2)c1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is RWKDYXZPOLMTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-13-3-2-4-16(11-13)21(19,20)18-12-15-7-5-14(6-8-15)9-10-17/h2-8,11,18H,9-10,12,17H2,1H3.
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide?
N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 304.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 62502158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).