4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide

C20H28ClF3N2O2S — CID 10289001

IUPAC4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@H](N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl
InChIInChI=1S/C20H28ClF3N2O2S/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24/h10-11,15-17H,4-9,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyCATOEHIRGBMRIV-SJORKVTESA-N
MW452.97 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide

4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide (PubChem CID 10289001) has the molecular formula C20H28ClF3N2O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide
PubChem CID10289001
Molecular FormulaC20H28ClF3N2O2S
Molecular Weight452.97 g/mol
Exact Mass452.15
IUPAC Name4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@H](N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl
InChIInChI=1S/C20H28ClF3N2O2S/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24/h10-11,15-17H,4-9,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyCATOEHIRGBMRIV-SJORKVTESA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide (CID 10289001) is 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@H](N3CCC(C(F)(F)F)CC3)C2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide?
The InChIKey is CATOEHIRGBMRIV-SJORKVTESA-N. The full InChI is InChI=1S/C20H28ClF3N2O2S/c1-13-11-19(14(2)10-18(13)21)29(27,28)25(3)16-4-5-17(12-16)26-8-6-15(7-9-26)20(22,23)24/h10-11,15-17H,4-9,12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide?
4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide has a molecular weight of 452.97 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,2,5-trimethyl-N-[(1R,3S)-3-[4-(trifluoromethyl)piperidin-1-yl]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 10289001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).