3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide

C23H33ClN2O6S2 — CID 54649088

IUPAC3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m1/s1
InChIKeyFYUSSFRUYFLLAK-MSYCTHLASA-N
MW533.11 g/mol
LogP2.99
Rot. Bonds12

About 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide

3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide (PubChem CID 54649088) has the molecular formula C23H33ClN2O6S2 and a molecular weight of 533.11 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
PubChem CID54649088
Molecular FormulaC23H33ClN2O6S2
Molecular Weight533.11 g/mol
Exact Mass532.15
IUPAC Name3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m1/s1
InChIKeyFYUSSFRUYFLLAK-MSYCTHLASA-N
XLogP2.99
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide (CID 54649088) is 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide is CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide?
The InChIKey is FYUSSFRUYFLLAK-MSYCTHLASA-N. The full InChI is InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide?
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide has a molecular weight of 533.11 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide is sourced from PubChem (CID 54649088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).