5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C28H29F3N4O5S2 — CID 46229390

IUPAC5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-10-9-23(41(37,38)22-6-2-1-3-7-22)18-25(24)42(39,40)33-21-12-16-35(17-13-21)27(36)20-8-11-26(32-19-20)34-14-4-5-15-34/h1-3,6-11,18-19,21,33H,4-5,12-17H2
InChIKeyBJYVJTMJQKDWCY-UHFFFAOYSA-N
MW622.69 g/mol
LogP4.12
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46229390) has the molecular formula C28H29F3N4O5S2 and a molecular weight of 622.69 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46229390
Molecular FormulaC28H29F3N4O5S2
Molecular Weight622.69 g/mol
Exact Mass622.15
IUPAC Name5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-10-9-23(41(37,38)22-6-2-1-3-7-22)18-25(24)42(39,40)33-21-12-16-35(17-13-21)27(36)20-8-11-26(32-19-20)34-14-4-5-15-34/h1-3,6-11,18-19,21,33H,4-5,12-17H2
InChIKeyBJYVJTMJQKDWCY-UHFFFAOYSA-N
XLogP4.12
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 54.12
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-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46229390) is 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BJYVJTMJQKDWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-10-9-23(41(37,38)22-6-2-1-3-7-22)18-25(24)42(39,40)33-21-12-16-35(17-13-21)27(36)20-8-11-26(32-19-20)34-14-4-5-15-34/h1-3,6-11,18-19,21,33H,4-5,12-17H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 622.69 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46229390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).