N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide

C32H33ClN4O6S — CID 142167331

IUPACN-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
SMILESCc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(=O)(=O)NC(=O)CCN3CCCCC3)cc2C)c1
InChIInChI=1S/C32H33ClN4O6S/c1-21-14-23(19-34)17-24(15-21)32(40)27-18-25(33)6-9-29(27)43-20-31(39)35-28-8-7-26(16-22(28)2)44(41,42)36-30(38)10-13-37-11-4-3-5-12-37/h6-9,14-18H,3-5,10-13,20H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyHANHXKVCQZMDKJ-UHFFFAOYSA-N
MW637.16 g/mol
LogP4.76
Rot. Bonds11

About N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide

N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide (PubChem CID 142167331) has the molecular formula C32H33ClN4O6S and a molecular weight of 637.16 g/mol. Its IUPAC name is N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
PubChem CID142167331
Molecular FormulaC32H33ClN4O6S
Molecular Weight637.16 g/mol
Exact Mass636.18
IUPAC NameN-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide
SMILESCc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(=O)(=O)NC(=O)CCN3CCCCC3)cc2C)c1
InChIInChI=1S/C32H33ClN4O6S/c1-21-14-23(19-34)17-24(15-21)32(40)27-18-25(33)6-9-29(27)43-20-31(39)35-28-8-7-26(16-22(28)2)44(41,42)36-30(38)10-13-37-11-4-3-5-12-37/h6-9,14-18H,3-5,10-13,20H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyHANHXKVCQZMDKJ-UHFFFAOYSA-N
XLogP4.76
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 23596871
2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-[2-methyl-4-[3-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 44529474
N-[4-(acetylsulfamoyl)-2-methylphenyl]-2-[4-chloro-2-(3-chloro-2-cyanobenzoyl)phenoxy]acetamide
CID 91405841
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 11562925
2-[4-chloro-2-(4-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 11656563
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
CID 23596859
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide (CID 142167331) is N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide is Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(=O)(=O)NC(=O)CCN3CCCCC3)cc2C)c1.
What is the InChIKey of N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide?
The InChIKey is HANHXKVCQZMDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O6S/c1-21-14-23(19-34)17-24(15-21)32(40)27-18-25(33)6-9-29(27)43-20-31(39)35-28-8-7-26(16-22(28)2)44(41,42)36-30(38)10-13-37-11-4-3-5-12-37/h6-9,14-18H,3-5,10-13,20H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide?
N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide has a molecular weight of 637.16 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 142167331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).