N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide

C20H22Cl2N2O4S — CID 139757852

IUPACN-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(Cl)CS(=O)(=O)CC(Cl)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-13(25)23-17-7-3-15(4-8-17)19(21)11-29(27,28)12-20(22)16-5-9-18(10-6-16)24-14(2)26/h3-10,19-20H,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNVJMJFZADZSQPR-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.28
Rot. Bonds8

About N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide

N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide (PubChem CID 139757852) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide
PubChem CID139757852
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC NameN-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(Cl)CS(=O)(=O)CC(Cl)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H22Cl2N2O4S/c1-13(25)23-17-7-3-15(4-8-17)19(21)11-29(27,28)12-20(22)16-5-9-18(10-6-16)24-14(2)26/h3-10,19-20H,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNVJMJFZADZSQPR-UHFFFAOYSA-N
XLogP4.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-(4-acetamidophenyl)-2-hydroxyethyl]sulfonyl-1-hydroxyethyl]phenyl]acetamide
CID 86739754
N-[4-[3-(4-acetamidophenyl)-1,3-dichloro-2-oxopropyl]phenyl]acetamide
CID 139644819
N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 82215065
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
N-[4-(1-amino-2-fluoroethyl)phenyl]acetamide
CID 130059747
N-[4-(2-bromo-1-hydroxyethyl)phenyl]acetamide
CID 22563212
N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
N-[4-[(1R)-1-amino-2,2-dimethylpropyl]phenyl]acetamide
CID 131465093

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide (CID 139757852) is N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide is CC(=O)Nc1ccc(C(Cl)CS(=O)(=O)CC(Cl)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide?
The InChIKey is NVJMJFZADZSQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-13(25)23-17-7-3-15(4-8-17)19(21)11-29(27,28)12-20(22)16-5-9-18(10-6-16)24-14(2)26/h3-10,19-20H,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide?
N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide has a molecular weight of 457.38 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-acetamidophenyl)-2-chloroethyl]sulfonyl-1-chloroethyl]phenyl]acetamide is sourced from PubChem (CID 139757852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).