N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C23H21ClF2N2O5S — CID 133160260

IUPACN-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(Oc2ccc(Cl)cc2NC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H21ClF2N2O5S/c1-14(28(34(3,30)31)16-8-9-19(25)20(26)12-16)23(29)27-21-11-15(24)7-10-22(21)33-18-6-4-5-17(13-18)32-2/h4-14H,1-3H3,(H,27,29)
InChIKeyNWYQEWCQGVRPFF-UHFFFAOYSA-N
MW510.95 g/mol
LogP5.21
Rot. Bonds8

About N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133160260) has the molecular formula C23H21ClF2N2O5S and a molecular weight of 510.95 g/mol. Its IUPAC name is N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID133160260
Molecular FormulaC23H21ClF2N2O5S
Molecular Weight510.95 g/mol
Exact Mass510.08
IUPAC NameN-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(Oc2ccc(Cl)cc2NC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H21ClF2N2O5S/c1-14(28(34(3,30)31)16-8-9-19(25)20(26)12-16)23(29)27-21-11-15(24)7-10-22(21)33-18-6-4-5-17(13-18)32-2/h4-14H,1-3H3,(H,27,29)
InChIKeyNWYQEWCQGVRPFF-UHFFFAOYSA-N
XLogP5.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-phenoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2955324
(2S)-N-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1265240
N-(5-chloro-2-phenoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978939
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1311949
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 99132009
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 53285804
N-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2973866
(2R)-N-(5-chloro-2-phenoxyphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126323635
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]propanamide
CID 53288405
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 133160260) is N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is COc1cccc(Oc2ccc(Cl)cc2NC(=O)C(C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is NWYQEWCQGVRPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O5S/c1-14(28(34(3,30)31)16-8-9-19(25)20(26)12-16)23(29)27-21-11-15(24)7-10-22(21)33-18-6-4-5-17(13-18)32-2/h4-14H,1-3H3,(H,27,29).
What are the key properties of N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 510.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133160260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).