2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide

C25H29ClF3N3O3S — CID 5211353

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H29ClF3N3O3S/c1-24(2,3)17-9-11-18(12-10-17)30-31-23(33)16-32(36(34,35)20-7-5-4-6-8-20)19-13-14-22(26)21(15-19)25(27,28)29/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,31,33)/b30-18-
InChIKeyYUQMFWRUWBJUKW-YKQZZPSBSA-N
MW544.04 g/mol
LogP6.26
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide (PubChem CID 5211353) has the molecular formula C25H29ClF3N3O3S and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
PubChem CID5211353
Molecular FormulaC25H29ClF3N3O3S
Molecular Weight544.04 g/mol
Exact Mass543.16
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H29ClF3N3O3S/c1-24(2,3)17-9-11-18(12-10-17)30-31-23(33)16-32(36(34,35)20-7-5-4-6-8-20)19-13-14-22(26)21(15-19)25(27,28)29/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,31,33)/b30-18-
InChIKeyYUQMFWRUWBJUKW-YKQZZPSBSA-N
XLogP6.26
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide (CID 5211353) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide is CC(C)(C)C1CCC(=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
The InChIKey is YUQMFWRUWBJUKW-YKQZZPSBSA-N. The full InChI is InChI=1S/C25H29ClF3N3O3S/c1-24(2,3)17-9-11-18(12-10-17)30-31-23(33)16-32(36(34,35)20-7-5-4-6-8-20)19-13-14-22(26)21(15-19)25(27,28)29/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,31,33)/b30-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide has a molecular weight of 544.04 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide is sourced from PubChem (CID 5211353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).