(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide

C28H31FN2O4S — CID 58125079

IUPAC(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1
InChIInChI=1S/C28H31FN2O4S/c1-19(18-36(34,35)26-12-8-24(29)9-13-26)28(33)31-25-10-5-20(6-11-25)15-21-4-7-22(16-21)27(32)23-3-2-14-30-17-23/h2-3,5-6,8-14,17,19,21-22,27,32H,4,7,15-16,18H2,1H3,(H,31,33)/t19-,21+,22+,27+/m1/s1
InChIKeyIACMMAKTJAJCQL-JZWGJFHDSA-N
MW510.63 g/mol
LogP4.96
Rot. Bonds9

About (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide

(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide (PubChem CID 58125079) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide
PubChem CID58125079
Molecular FormulaC28H31FN2O4S
Molecular Weight510.63 g/mol
Exact Mass510.20
IUPAC Name(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1
InChIInChI=1S/C28H31FN2O4S/c1-19(18-36(34,35)26-12-8-24(29)9-13-26)28(33)31-25-10-5-20(6-11-25)15-21-4-7-22(16-21)27(32)23-3-2-14-30-17-23/h2-3,5-6,8-14,17,19,21-22,27,32H,4,7,15-16,18H2,1H3,(H,31,33)/t19-,21+,22+,27+/m1/s1
InChIKeyIACMMAKTJAJCQL-JZWGJFHDSA-N
XLogP4.96
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide (CID 58125079) is (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide?
The InChIKey is IACMMAKTJAJCQL-JZWGJFHDSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-19(18-36(34,35)26-12-8-24(29)9-13-26)28(33)31-25-10-5-20(6-11-25)15-21-4-7-22(16-21)27(32)23-3-2-14-30-17-23/h2-3,5-6,8-14,17,19,21-22,27,32H,4,7,15-16,18H2,1H3,(H,31,33)/t19-,21+,22+,27+/m1/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide?
(2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide has a molecular weight of 510.63 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)sulfonyl-N-[4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 58125079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).