5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C29H38F3N3O5S2 — CID 25186015

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)CCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3N3O5S2/c1-28(2,3)15-19-34-16-7-10-25(34)27(36)35-17-13-21(14-18-35)33-42(39,40)26-20-23(11-12-24(26)29(30,31)32)41(37,38)22-8-5-4-6-9-22/h4-6,8-9,11-12,20-21,25,33H,7,10,13-19H2,1-3H3/t25-/m0/s1
InChIKeyNRLJWPWRBPODBR-VWLOTQADSA-N
MW629.77 g/mol
LogP4.71
Rot. Bonds8

About 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186015) has the molecular formula C29H38F3N3O5S2 and a molecular weight of 629.77 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186015
Molecular FormulaC29H38F3N3O5S2
Molecular Weight629.77 g/mol
Exact Mass629.22
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)CCN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3N3O5S2/c1-28(2,3)15-19-34-16-7-10-25(34)27(36)35-17-13-21(14-18-35)33-42(39,40)26-20-23(11-12-24(26)29(30,31)32)41(37,38)22-8-5-4-6-9-22/h4-6,8-9,11-12,20-21,25,33H,7,10,13-19H2,1-3H3/t25-/m0/s1
InChIKeyNRLJWPWRBPODBR-VWLOTQADSA-N
XLogP4.71
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186015) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)CCN1CCC[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-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NRLJWPWRBPODBR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38F3N3O5S2/c1-28(2,3)15-19-34-16-7-10-25(34)27(36)35-17-13-21(14-18-35)33-42(39,40)26-20-23(11-12-24(26)29(30,31)32)41(37,38)22-8-5-4-6-9-22/h4-6,8-9,11-12,20-21,25,33H,7,10,13-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 629.77 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(3,3-dimethylbutyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).