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

C32H35F3N4O6S2 — CID 25185744

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C32H35F3N4O6S2/c1-37(2)24-12-10-22(11-13-24)30(40)39-18-6-9-28(39)31(41)38-19-16-23(17-20-38)36-47(44,45)29-21-26(14-15-27(29)32(33,34)35)46(42,43)25-7-4-3-5-8-25/h3-5,7-8,10-15,21,23,28,36H,6,9,16-20H2,1-2H3/t28-/m0/s1
InChIKeyIXLRWKPASUYBNA-NDEPHWFRSA-N
MW692.78 g/mol
LogP4.18
Rot. Bonds8

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185744) has the molecular formula C32H35F3N4O6S2 and a molecular weight of 692.78 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185744
Molecular FormulaC32H35F3N4O6S2
Molecular Weight692.78 g/mol
Exact Mass692.20
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C32H35F3N4O6S2/c1-37(2)24-12-10-22(11-13-24)30(40)39-18-6-9-28(39)31(41)38-19-16-23(17-20-38)36-47(44,45)29-21-26(14-15-27(29)32(33,34)35)46(42,43)25-7-4-3-5-8-25/h3-5,7-8,10-15,21,23,28,36H,6,9,16-20H2,1-2H3/t28-/m0/s1
InChIKeyIXLRWKPASUYBNA-NDEPHWFRSA-N
XLogP4.18
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.78
LogP ≤ 54.18
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-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185744) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IXLRWKPASUYBNA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35F3N4O6S2/c1-37(2)24-12-10-22(11-13-24)30(40)39-18-6-9-28(39)31(41)38-19-16-23(17-20-38)36-47(44,45)29-21-26(14-15-27(29)32(33,34)35)46(42,43)25-7-4-3-5-8-25/h3-5,7-8,10-15,21,23,28,36H,6,9,16-20H2,1-2H3/t28-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 692.78 g/mol, XLogP of 4.18, 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-[4-(dimethylamino)benzoyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).