N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C28H36N2O5S — CID 59132403

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H36N2O5S/c1-21(2)18-30(36(32,33)26-15-13-24(34-3)14-16-26)19-28(31)27(29)17-22-9-11-25(12-10-22)35-20-23-7-5-4-6-8-23/h4-16,21,27-28,31H,17-20,29H2,1-3H3/t27-,28+/m0/s1
InChIKeyFSAOLAWUHICASV-WUFINQPMSA-N
MW512.67 g/mol
LogP3.85
Rot. Bonds13

About N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 59132403) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID59132403
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H36N2O5S/c1-21(2)18-30(36(32,33)26-15-13-24(34-3)14-16-26)19-28(31)27(29)17-22-9-11-25(12-10-22)35-20-23-7-5-4-6-8-23/h4-16,21,27-28,31H,17-20,29H2,1-3H3/t27-,28+/m0/s1
InChIKeyFSAOLAWUHICASV-WUFINQPMSA-N
XLogP3.85
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide
CID 51351579
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
pyridin-2-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 508317
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4R)-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-phenylmethoxyphenyl)methyl]pentanoate
CID 159899038
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 59132403) is N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FSAOLAWUHICASV-WUFINQPMSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-21(2)18-30(36(32,33)26-15-13-24(34-3)14-16-26)19-28(31)27(29)17-22-9-11-25(12-10-22)35-20-23-7-5-4-6-8-23/h4-16,21,27-28,31H,17-20,29H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 512.67 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 59132403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).