N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide

C24H35ClN2O4S — CID 54648992

IUPACN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24-/m0/s1
InChIKeyOWPXWWCVMFAFIQ-ROKPMTFOSA-N
MW483.07 g/mol
LogP3.80
Rot. Bonds12

About N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide

N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 54648992) has the molecular formula C24H35ClN2O4S and a molecular weight of 483.07 g/mol. Its IUPAC name is N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide
PubChem CID54648992
Molecular FormulaC24H35ClN2O4S
Molecular Weight483.07 g/mol
Exact Mass482.20
IUPAC NameN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24-/m0/s1
InChIKeyOWPXWWCVMFAFIQ-ROKPMTFOSA-N
XLogP3.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.07
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide (CID 54648992) is N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide is CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO.
What is the InChIKey of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is OWPXWWCVMFAFIQ-ROKPMTFOSA-N. The full InChI is InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24-/m0/s1.
What are the key properties of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide?
N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 483.07 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 54648992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).