N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide

C22H33N3O4S — CID 66892029

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(O)c(N(C)C)c1
InChIInChI=1S/C22H33N3O4S/c1-16(2)14-25(15-22(27)19(23)12-17-8-6-5-7-9-17)30(28,29)18-10-11-21(26)20(13-18)24(3)4/h5-11,13,16,19,22,26-27H,12,14-15,23H2,1-4H3/t19-,22+/m0/s1
InChIKeyGMVRJSWRUKEONW-SIKLNZKXSA-N
MW435.59 g/mol
LogP2.04
Rot. Bonds10

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 66892029) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID66892029
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(O)c(N(C)C)c1
InChIInChI=1S/C22H33N3O4S/c1-16(2)14-25(15-22(27)19(23)12-17-8-6-5-7-9-17)30(28,29)18-10-11-21(26)20(13-18)24(3)4/h5-11,13,16,19,22,26-27H,12,14-15,23H2,1-4H3/t19-,22+/m0/s1
InChIKeyGMVRJSWRUKEONW-SIKLNZKXSA-N
XLogP2.04
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide (CID 66892029) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(O)c(N(C)C)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is GMVRJSWRUKEONW-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-16(2)14-25(15-22(27)19(23)12-17-8-6-5-7-9-17)30(28,29)18-10-11-21(26)20(13-18)24(3)4/h5-11,13,16,19,22,26-27H,12,14-15,23H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 435.59 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 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-phenylbutyl]-3-(dimethylamino)-4-hydroxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 66892029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).