N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide

C20H26Cl2N2O4S — CID 77164093

IUPACN-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H26Cl2N2O4S/c1-13(2)11-24(12-18(25)17(23)8-14-6-4-3-5-7-14)29(27,28)19-10-15(21)9-16(22)20(19)26/h3-7,9-10,13,17-18,25-26H,8,11-12,23H2,1-2H3
InChIKeyBPHUCVYEWSQXJK-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.28
Rot. Bonds9

About N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide

N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 77164093) has the molecular formula C20H26Cl2N2O4S and a molecular weight of 461.41 g/mol. Its IUPAC name is N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID77164093
Molecular FormulaC20H26Cl2N2O4S
Molecular Weight461.41 g/mol
Exact Mass460.10
IUPAC NameN-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H26Cl2N2O4S/c1-13(2)11-24(12-18(25)17(23)8-14-6-4-3-5-7-14)29(27,28)19-10-15(21)9-16(22)20(19)26/h3-7,9-10,13,17-18,25-26H,8,11-12,23H2,1-2H3
InChIKeyBPHUCVYEWSQXJK-UHFFFAOYSA-N
XLogP3.28
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403
3,5-dichloro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3261239
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
3,5-dichloro-2-hydroxy-N-[[4-[hydroxy(phenyl)methyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 143911703

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide (CID 77164093) is N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BPHUCVYEWSQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4S/c1-13(2)11-24(12-18(25)17(23)8-14-6-4-3-5-7-14)29(27,28)19-10-15(21)9-16(22)20(19)26/h3-7,9-10,13,17-18,25-26H,8,11-12,23H2,1-2H3.
What are the key properties of N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 461.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 77164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).