N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide

C24H20Cl2N4O5S — CID 17193011

IUPACN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20Cl2N4O5S/c1-15-12-20(21(14-27)16-2-4-17(25)5-3-16)22(26)13-23(15)29-24(31)10-11-28-36(34,35)19-8-6-18(7-9-19)30(32)33/h2-9,12-13,21,28H,10-11H2,1H3,(H,29,31)
InChIKeyHJQVSYQSYBOBCA-UHFFFAOYSA-N
MW547.42 g/mol
LogP5.17
Rot. Bonds9

About N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 17193011) has the molecular formula C24H20Cl2N4O5S and a molecular weight of 547.42 g/mol. Its IUPAC name is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
PubChem CID17193011
Molecular FormulaC24H20Cl2N4O5S
Molecular Weight547.42 g/mol
Exact Mass546.05
IUPAC NameN-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20Cl2N4O5S/c1-15-12-20(21(14-27)16-2-4-17(25)5-3-16)22(26)13-23(15)29-24(31)10-11-28-36(34,35)19-8-6-18(7-9-19)30(32)33/h2-9,12-13,21,28H,10-11H2,1H3,(H,29,31)
InChIKeyHJQVSYQSYBOBCA-UHFFFAOYSA-N
XLogP5.17
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 17225629
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
N-(2,3-dichlorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192926
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-(4-bromo-2-methylphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17225649
N-(2-butan-2-ylphenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192963
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
N-(2,4-dimethoxyphenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192805

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (CID 17193011) is N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is HJQVSYQSYBOBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O5S/c1-15-12-20(21(14-27)16-2-4-17(25)5-3-16)22(26)13-23(15)29-24(31)10-11-28-36(34,35)19-8-6-18(7-9-19)30(32)33/h2-9,12-13,21,28H,10-11H2,1H3,(H,29,31).
What are the key properties of N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 547.42 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17193011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).