N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

C28H30FN3O3S — CID 129098199

IUPACN-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30FN3O3S/c29-23-10-12-25(13-11-23)36(34,35)31-28(33)22-8-6-20(7-9-22)19-32-16-14-24(15-17-32)30-27-18-26(27)21-4-2-1-3-5-21/h1-13,24,26-27,30H,14-19H2,(H,31,33)/t26-,27+/m0/s1
InChIKeyMNWHPNIIEPMZSV-RRPNLBNLSA-N
MW507.63 g/mol
LogP4.05
Rot. Bonds8

About N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098199) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098199
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC NameN-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30FN3O3S/c29-23-10-12-25(13-11-23)36(34,35)31-28(33)22-8-6-20(7-9-22)19-32-16-14-24(15-17-32)30-27-18-26(27)21-4-2-1-3-5-21/h1-13,24,26-27,30H,14-19H2,(H,31,33)/t26-,27+/m0/s1
InChIKeyMNWHPNIIEPMZSV-RRPNLBNLSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098199) is N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is MNWHPNIIEPMZSV-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c29-23-10-12-25(13-11-23)36(34,35)31-28(33)22-8-6-20(7-9-22)19-32-16-14-24(15-17-32)30-27-18-26(27)21-4-2-1-3-5-21/h1-13,24,26-27,30H,14-19H2,(H,31,33)/t26-,27+/m0/s1.
What are the key properties of N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 507.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)sulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).