N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide

C19H22Cl2N2O3S — CID 162644714

IUPACN-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide
SMILESN[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3S/c20-16-10-9-15(11-17(16)21)27(25,26)23(14-7-4-8-14)12-18(24)19(22)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18-19,24H,4,7-8,12,22H2/t18-,19-/m0/s1
InChIKeyARWOPOLXQPLTLP-OALUTQOASA-N
MW429.37 g/mol
LogP3.60
Rot. Bonds7

About N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide

N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide (PubChem CID 162644714) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide
PubChem CID162644714
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC NameN-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide
SMILESN[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3S/c20-16-10-9-15(11-17(16)21)27(25,26)23(14-7-4-8-14)12-18(24)19(22)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18-19,24H,4,7-8,12,22H2/t18-,19-/m0/s1
InChIKeyARWOPOLXQPLTLP-OALUTQOASA-N
XLogP3.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide (CID 162644714) is N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide is N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide?
The InChIKey is ARWOPOLXQPLTLP-OALUTQOASA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c20-16-10-9-15(11-17(16)21)27(25,26)23(14-7-4-8-14)12-18(24)19(22)13-5-2-1-3-6-13/h1-3,5-6,9-11,14,18-19,24H,4,7-8,12,22H2/t18-,19-/m0/s1.
What are the key properties of N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide?
N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide has a molecular weight of 429.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 162644714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).