4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide

C23H30ClN3O7S2 — CID 100518218

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O7S2/c1-17-19(24)6-4-7-21(17)27(35(3,29)30)11-5-8-23(28)25-20-16-18(9-10-22(20)33-2)36(31,32)26-12-14-34-15-13-26/h4,6-7,9-10,16H,5,8,11-15H2,1-3H3,(H,25,28)
InChIKeyCPKLLLWUXMHUHQ-UHFFFAOYSA-N
MW560.09 g/mol
LogP2.86
Rot. Bonds10

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide (PubChem CID 100518218) has the molecular formula C23H30ClN3O7S2 and a molecular weight of 560.09 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
PubChem CID100518218
Molecular FormulaC23H30ClN3O7S2
Molecular Weight560.09 g/mol
Exact Mass559.12
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O7S2/c1-17-19(24)6-4-7-21(17)27(35(3,29)30)11-5-8-23(28)25-20-16-18(9-10-22(20)33-2)36(31,32)26-12-14-34-15-13-26/h4,6-7,9-10,16H,5,8,11-15H2,1-3H3,(H,25,28)
InChIKeyCPKLLLWUXMHUHQ-UHFFFAOYSA-N
XLogP2.86
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 100749308
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896334
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 43885158
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]butanamide
CID 53287605
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896030
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43898486
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43893466
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30224711
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30276982
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896296
2-(3-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 30220054

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide (CID 100518218) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
The InChIKey is CPKLLLWUXMHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O7S2/c1-17-19(24)6-4-7-21(17)27(35(3,29)30)11-5-8-23(28)25-20-16-18(9-10-22(20)33-2)36(31,32)26-12-14-34-15-13-26/h4,6-7,9-10,16H,5,8,11-15H2,1-3H3,(H,25,28).
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide has a molecular weight of 560.09 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 100518218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).