N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide

C32H31ClF2N2O5S — CID 22275342

IUPACN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CCCOc2ccccc2C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H31ClF2N2O5S/c1-22(37(30-21-25(34)14-17-29(30)35)43(39,40)27-15-12-24(33)13-16-27)28-10-4-5-11-31(28)42-19-7-18-36(2)32(38)23-8-6-9-26(20-23)41-3/h4-6,8-17,20-22H,7,18-19H2,1-3H3
InChIKeyIBVTTYAEVWZNKP-UHFFFAOYSA-N
MW629.13 g/mol
LogP7.12
Rot. Bonds12

About N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide (PubChem CID 22275342) has the molecular formula C32H31ClF2N2O5S and a molecular weight of 629.13 g/mol. Its IUPAC name is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
PubChem CID22275342
Molecular FormulaC32H31ClF2N2O5S
Molecular Weight629.13 g/mol
Exact Mass628.16
IUPAC NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cccc(C(=O)N(C)CCCOc2ccccc2C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H31ClF2N2O5S/c1-22(37(30-21-25(34)14-17-29(30)35)43(39,40)27-15-12-24(33)13-16-27)28-10-4-5-11-31(28)42-19-7-18-36(2)32(38)23-8-6-9-26(20-23)41-3/h4-6,8-17,20-22H,7,18-19H2,1-3H3
InChIKeyIBVTTYAEVWZNKP-UHFFFAOYSA-N
XLogP7.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
CID 22275392
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide
CID 22275386
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide
CID 22275429
N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
CID 22276252
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 93207154
N-(4-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 33321730

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide (CID 22275342) is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide is COc1cccc(C(=O)N(C)CCCOc2ccccc2C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide?
The InChIKey is IBVTTYAEVWZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O5S/c1-22(37(30-21-25(34)14-17-29(30)35)43(39,40)27-15-12-24(33)13-16-27)28-10-4-5-11-31(28)42-19-7-18-36(2)32(38)23-8-6-9-26(20-23)41-3/h4-6,8-17,20-22H,7,18-19H2,1-3H3.
What are the key properties of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide?
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide has a molecular weight of 629.13 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 22275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).