1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea

C23H32FN3O5S — CID 54649187

IUPAC1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO
InChIInChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1
InChIKeyPETXHQBGDUFNPW-NJNPRVFISA-N
MW481.59 g/mol
LogP3.01
Rot. Bonds11

About 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea

1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea (PubChem CID 54649187) has the molecular formula C23H32FN3O5S and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
PubChem CID54649187
Molecular FormulaC23H32FN3O5S
Molecular Weight481.59 g/mol
Exact Mass481.20
IUPAC Name1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
SMILESCO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO
InChIInChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1
InChIKeyPETXHQBGDUFNPW-NJNPRVFISA-N
XLogP3.01
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 54649076
4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide
CID 54649201
1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
CID 54649167
1-benzyl-3-(2-fluorophenyl)-1-(1-hydroxy-3-methylbutan-2-yl)urea
CID 111430106
3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide
CID 54649093
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1233822
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
3-(2-fluorophenyl)-1-phenyl-1-propan-2-ylurea
CID 2242088
3-(2-fluorophenyl)-1-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52505851
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-(2-fluorophenyl)acetamide
CID 100787608
N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54649063
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea (CID 54649187) is 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea is CO[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO.
What is the InChIKey of 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
The InChIKey is PETXHQBGDUFNPW-NJNPRVFISA-N. The full InChI is InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1.
What are the key properties of 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea?
1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea has a molecular weight of 481.59 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 54649187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).