5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C27H33F3N4O6S2 — CID 25185742

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N4O6S2/c1-32(2)18-25(35)34-14-6-9-23(34)26(36)33-15-12-19(13-16-33)31-42(39,40)24-17-21(10-11-22(24)27(28,29)30)41(37,38)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19,23,31H,6,9,12-16,18H2,1-2H3/t23-/m0/s1
InChIKeyCVIGLQTTWLTQEY-QHCPKHFHSA-N
MW630.71 g/mol
LogP2.36
Rot. Bonds8

About 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185742) has the molecular formula C27H33F3N4O6S2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185742
Molecular FormulaC27H33F3N4O6S2
Molecular Weight630.71 g/mol
Exact Mass630.18
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N4O6S2/c1-32(2)18-25(35)34-14-6-9-23(34)26(36)33-15-12-19(13-16-33)31-42(39,40)24-17-21(10-11-22(24)27(28,29)30)41(37,38)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19,23,31H,6,9,12-16,18H2,1-2H3/t23-/m0/s1
InChIKeyCVIGLQTTWLTQEY-QHCPKHFHSA-N
XLogP2.36
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185742) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CVIGLQTTWLTQEY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33F3N4O6S2/c1-32(2)18-25(35)34-14-6-9-23(34)26(36)33-15-12-19(13-16-33)31-42(39,40)24-17-21(10-11-22(24)27(28,29)30)41(37,38)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,19,23,31H,6,9,12-16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 630.71 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).