2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide

C21H22ClN3O4S — CID 100798613

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c1-3-25(30(27,28)17-8-9-19(29-2)18(22)12-17)13-20(26)24-16-6-4-15(5-7-16)21(14-23)10-11-21/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyQSBSZWKVBNXKFV-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.55
Rot. Bonds8

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide (PubChem CID 100798613) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
PubChem CID100798613
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H22ClN3O4S/c1-3-25(30(27,28)17-8-9-19(29-2)18(22)12-17)13-20(26)24-16-6-4-15(5-7-16)21(14-23)10-11-21/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyQSBSZWKVBNXKFV-UHFFFAOYSA-N
XLogP3.55
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797095
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92645661
N-[4-(1-cyanocyclopropyl)phenyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 100795448
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100792366
N-(4-acetamidophenyl)-2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-ethylamino]acetamide
CID 37496456
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
CID 92645730
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 92645599
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797099
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100793886
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 92645712

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide (CID 100798613) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide is CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The InChIKey is QSBSZWKVBNXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-3-25(30(27,28)17-8-9-19(29-2)18(22)12-17)13-20(26)24-16-6-4-15(5-7-16)21(14-23)10-11-21/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide has a molecular weight of 447.94 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide is sourced from PubChem (CID 100798613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).