N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C25H32ClN3O4S — CID 126118642

IUPACN-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H32ClN3O4S/c1-25(2,3)18-8-10-20(11-9-18)27-28-24(30)17-29(21-7-5-6-19(26)16-21)34(31,32)23-14-12-22(33-4)13-15-23/h5-7,12-16,18H,8-11,17H2,1-4H3,(H,28,30)/b27-20-
InChIKeyLBWRPFRPMGTKMW-OOAXWGSJSA-N
MW506.07 g/mol
LogP5.25
Rot. Bonds7

About N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126118642) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID126118642
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H32ClN3O4S/c1-25(2,3)18-8-10-20(11-9-18)27-28-24(30)17-29(21-7-5-6-19(26)16-21)34(31,32)23-14-12-22(33-4)13-15-23/h5-7,12-16,18H,8-11,17H2,1-4H3,(H,28,30)/b27-20-
InChIKeyLBWRPFRPMGTKMW-OOAXWGSJSA-N
XLogP5.25
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(cyclooctylideneamino)acetamide
CID 126118023
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(propan-2-ylideneamino)acetamide
CID 126126072
N-tert-butyl-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 53280450
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(cycloheptylideneamino)acetamide
CID 1370011
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 3406489
N-[(4-tert-butylcyclohexylidene)amino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126035261
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 5211353
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]acetamide
CID 126122743
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(1-methylpiperidin-4-yl)acetamide
CID 53280407
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 2858984
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126131461

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 126118642) is N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCC(C(C)(C)C)CC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is LBWRPFRPMGTKMW-OOAXWGSJSA-N. The full InChI is InChI=1S/C25H32ClN3O4S/c1-25(2,3)18-8-10-20(11-9-18)27-28-24(30)17-29(21-7-5-6-19(26)16-21)34(31,32)23-14-12-22(33-4)13-15-23/h5-7,12-16,18H,8-11,17H2,1-4H3,(H,28,30)/b27-20-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 506.07 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126118642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).