5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C24H29F3N4O5S2 — CID 25186293

IUPAC5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H29F3N4O5S2/c25-24(26,27)21-7-6-20(37(33,34)19-4-2-1-3-5-19)16-22(21)38(35,36)29-18-8-12-31(13-9-18)23(32)17-30-14-10-28-11-15-30/h1-7,16,18,28-29H,8-15,17H2
InChIKeyKHJCNXWNUWJMQA-UHFFFAOYSA-N
MW574.65 g/mol
LogP1.71
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186293) has the molecular formula C24H29F3N4O5S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186293
Molecular FormulaC24H29F3N4O5S2
Molecular Weight574.65 g/mol
Exact Mass574.15
IUPAC Name5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H29F3N4O5S2/c25-24(26,27)21-7-6-20(37(33,34)19-4-2-1-3-5-19)16-22(21)38(35,36)29-18-8-12-31(13-9-18)23(32)17-30-14-10-28-11-15-30/h1-7,16,18,28-29H,8-15,17H2
InChIKeyKHJCNXWNUWJMQA-UHFFFAOYSA-N
XLogP1.71
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186293) is 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KHJCNXWNUWJMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5S2/c25-24(26,27)21-7-6-20(37(33,34)19-4-2-1-3-5-19)16-22(21)38(35,36)29-18-8-12-31(13-9-18)23(32)17-30-14-10-28-11-15-30/h1-7,16,18,28-29H,8-15,17H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 574.65 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-(2-piperazin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).