N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide

C25H28N2O6S — CID 51351579

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C25H28N2O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-19-7-12-24-25(14-19)33-17-32-24)16-23(28)22(26)13-18-5-3-2-4-6-18/h2-12,14,22-23,28H,13,15-17,26H2,1H3/t22-,23+/m0/s1
InChIKeyWBBABTVRRWARSK-XZOQPEGZSA-N
MW484.57 g/mol
LogP2.55
Rot. Bonds10

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide (PubChem CID 51351579) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide
PubChem CID51351579
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C25H28N2O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-19-7-12-24-25(14-19)33-17-32-24)16-23(28)22(26)13-18-5-3-2-4-6-18/h2-12,14,22-23,28H,13,15-17,26H2,1H3/t22-,23+/m0/s1
InChIKeyWBBABTVRRWARSK-XZOQPEGZSA-N
XLogP2.55
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 94846831
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide (CID 51351579) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H](O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide?
The InChIKey is WBBABTVRRWARSK-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-31-20-8-10-21(11-9-20)34(29,30)27(15-19-7-12-24-25(14-19)33-17-32-24)16-23(28)22(26)13-18-5-3-2-4-6-18/h2-12,14,22-23,28H,13,15-17,26H2,1H3/t22-,23+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide has a molecular weight of 484.57 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 51351579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).