N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide

C22H27F3N4O5S2 — CID 57430743

IUPACN-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
SMILESCN(CCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N1CCNCC1
InChIInChI=1S/C22H27F3N4O5S2/c1-28(21(30)29-14-11-26-12-15-29)13-5-10-27-36(33,34)20-16-18(8-9-19(20)22(23,24)25)35(31,32)17-6-3-2-4-7-17/h2-4,6-9,16,26-27H,5,10-15H2,1H3
InChIKeyRVDYWSQAYCAKSX-UHFFFAOYSA-N
MW548.61 g/mol
LogP2.16
Rot. Bonds8

About N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide

N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide (PubChem CID 57430743) has the molecular formula C22H27F3N4O5S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
PubChem CID57430743
Molecular FormulaC22H27F3N4O5S2
Molecular Weight548.61 g/mol
Exact Mass548.14
IUPAC NameN-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
SMILESCN(CCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N1CCNCC1
InChIInChI=1S/C22H27F3N4O5S2/c1-28(21(30)29-14-11-26-12-15-29)13-5-10-27-36(33,34)20-16-18(8-9-19(20)22(23,24)25)35(31,32)17-6-3-2-4-7-17/h2-4,6-9,16,26-27H,5,10-15H2,1H3
InChIKeyRVDYWSQAYCAKSX-UHFFFAOYSA-N
XLogP2.16
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-1-methyl-3-piperidin-4-ylurea
CID 57430741
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
tert-butyl 4-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylcarbamoyl]-methylamino]piperidine-1-carboxylate
CID 57430748
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-N-methylpyridine-3-carboxamide
CID 69116241
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394124
5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430553

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide (CID 57430743) is N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide is CN(CCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)N1CCNCC1.
What is the InChIKey of N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is RVDYWSQAYCAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O5S2/c1-28(21(30)29-14-11-26-12-15-29)13-5-10-27-36(33,34)20-16-18(8-9-19(20)22(23,24)25)35(31,32)17-6-3-2-4-7-17/h2-4,6-9,16,26-27H,5,10-15H2,1H3.
What are the key properties of N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide?
N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 57430743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).