N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide

C23H34N2O3S — CID 145484327

IUPACN-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide
SMILESCCCCCN(C[C@@H](C)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C23H34N2O3S/c1-4-5-9-15-25(29(26,27)22-14-10-13-21(17-22)28-3)18-19(2)23(24)16-20-11-7-6-8-12-20/h6-8,10-14,17,19,23H,4-5,9,15-16,18,24H2,1-3H3/t19-,23+/m1/s1
InChIKeyUVZJYGREUJZETH-XXBNENTESA-N
MW418.60 g/mol
LogP4.08
Rot. Bonds12

About N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide

N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide (PubChem CID 145484327) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide
PubChem CID145484327
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC NameN-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide
SMILESCCCCCN(C[C@@H](C)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C23H34N2O3S/c1-4-5-9-15-25(29(26,27)22-14-10-13-21(17-22)28-3)18-19(2)23(24)16-20-11-7-6-8-12-20/h6-8,10-14,17,19,23H,4-5,9,15-16,18,24H2,1-3H3/t19-,23+/m1/s1
InChIKeyUVZJYGREUJZETH-XXBNENTESA-N
XLogP4.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
CID 145483946
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
CID 69323631
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
3-(benzenesulfonyl)-N-ethyl-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 174546129
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483873
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
3-(3-methoxyphenyl)sulfonylheptan-4-amine
CID 64646750

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide (CID 145484327) is N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide is CCCCCN(C[C@@H](C)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide?
The InChIKey is UVZJYGREUJZETH-XXBNENTESA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-4-5-9-15-25(29(26,27)22-14-10-13-21(17-22)28-3)18-19(2)23(24)16-20-11-7-6-8-12-20/h6-8,10-14,17,19,23H,4-5,9,15-16,18,24H2,1-3H3/t19-,23+/m1/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide?
N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide has a molecular weight of 418.60 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-methyl-4-phenylbutyl]-3-methoxy-N-pentylbenzenesulfonamide is sourced from PubChem (CID 145484327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).