N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

C19H21ClF2N2O5S — CID 100531525

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCOc1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)cc1Cl
InChIInChI=1S/C19H21ClF2N2O5S/c1-28-17-11-16(18(29-2)10-13(17)20)23-19(25)5-4-8-24(30(3,26)27)12-6-7-14(21)15(22)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,23,25)
InChIKeyICBYWIUQXNRXBJ-UHFFFAOYSA-N
MW462.90 g/mol
LogP3.82
Rot. Bonds9

About N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100531525) has the molecular formula C19H21ClF2N2O5S and a molecular weight of 462.90 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
PubChem CID100531525
Molecular FormulaC19H21ClF2N2O5S
Molecular Weight462.90 g/mol
Exact Mass462.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCOc1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)cc1Cl
InChIInChI=1S/C19H21ClF2N2O5S/c1-28-17-11-16(18(29-2)10-13(17)20)23-19(25)5-4-8-24(30(3,26)27)12-6-7-14(21)15(22)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,23,25)
InChIKeyICBYWIUQXNRXBJ-UHFFFAOYSA-N
XLogP3.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53281074
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 53287913
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-phenoxyphenyl)butanamide
CID 100582106
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
N-(4-bromo-3-chlorophenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100544170
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopropylbutanamide
CID 53280919
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173354
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53280942
ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
CID 100749655
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenoxy)propan-2-yl]butanamide
CID 133235236
4-(4-chloro-N-methylsulfonylanilino)-N-(2-chlorophenyl)butanamide
CID 9173147

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 100531525) is N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is COc1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is ICBYWIUQXNRXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2O5S/c1-28-17-11-16(18(29-2)10-13(17)20)23-19(25)5-4-8-24(30(3,26)27)12-6-7-14(21)15(22)9-12/h6-7,9-11H,4-5,8H2,1-3H3,(H,23,25).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 462.90 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100531525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).