N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide

C30H32N2O3S — CID 2884140

IUPACN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-25-17-19-28(20-18-25)32(36(34,35)30-15-9-4-10-16-30)24-29(33)23-31(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-20,29,33H,21-24H2,1H3
InChIKeyIKCFXCYNCXZCAW-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.25
Rot. Bonds11

About N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide

N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 2884140) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID2884140
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC NameN-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-25-17-19-28(20-18-25)32(36(34,35)30-15-9-4-10-16-30)24-29(33)23-31(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-20,29,33H,21-24H2,1H3
InChIKeyIKCFXCYNCXZCAW-UHFFFAOYSA-N
XLogP5.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[(2R)-3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 92852254
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1420558
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1415907
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide
CID 4040881
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1320921
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1390099
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide (CID 2884140) is N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(CC(O)CN(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is IKCFXCYNCXZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-25-17-19-28(20-18-25)32(36(34,35)30-15-9-4-10-16-30)24-29(33)23-31(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-20,29,33H,21-24H2,1H3.
What are the key properties of N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide?
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 2884140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).