N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide

C19H25NO3S2 — CID 87975058

IUPACN-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)CCS)cc1
InChIInChI=1S/C19H25NO3S2/c1-16(12-13-24)14-20(15-17-6-4-3-5-7-17)25(21,22)19-10-8-18(23-2)9-11-19/h3-11,16,24H,12-15H2,1-2H3
InChIKeyLACDODSVKNPRFP-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.84
Rot. Bonds9

About N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide

N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide (PubChem CID 87975058) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide
PubChem CID87975058
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC NameN-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)CCS)cc1
InChIInChI=1S/C19H25NO3S2/c1-16(12-13-24)14-20(15-17-6-4-3-5-7-17)25(21,22)19-10-8-18(23-2)9-11-19/h3-11,16,24H,12-15H2,1-2H3
InChIKeyLACDODSVKNPRFP-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 102047940
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57273465
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 23385512
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 22711767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide (CID 87975058) is N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(C)CCS)cc1.
What is the InChIKey of N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide?
The InChIKey is LACDODSVKNPRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-16(12-13-24)14-20(15-17-6-4-3-5-7-17)25(21,22)19-10-8-18(23-2)9-11-19/h3-11,16,24H,12-15H2,1-2H3.
What are the key properties of N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide?
N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide has a molecular weight of 379.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 87975058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).