4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

C22H27Cl2N3O6S2 — CID 43885158

IUPAC4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O6S2/c1-33-21-10-8-17(35(31,32)26-11-3-4-12-26)15-19(21)25-22(28)6-5-13-27(34(2,29)30)20-14-16(23)7-9-18(20)24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyKUDQWUNADKTPNL-UHFFFAOYSA-N
MW564.51 g/mol
LogP3.97
Rot. Bonds10

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 43885158) has the molecular formula C22H27Cl2N3O6S2 and a molecular weight of 564.51 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID43885158
Molecular FormulaC22H27Cl2N3O6S2
Molecular Weight564.51 g/mol
Exact Mass563.07
IUPAC Name4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O6S2/c1-33-21-10-8-17(35(31,32)26-11-3-4-12-26)15-19(21)25-22(28)6-5-13-27(34(2,29)30)20-14-16(23)7-9-18(20)24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,25,28)
InChIKeyKUDQWUNADKTPNL-UHFFFAOYSA-N
XLogP3.97
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 100518218
2-(2-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219518
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 100749308
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43898486
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100581767
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
4-(4-methoxyphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 38000923
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 94862591
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30219303

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 43885158) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is KUDQWUNADKTPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O6S2/c1-33-21-10-8-17(35(31,32)26-11-3-4-12-26)15-19(21)25-22(28)6-5-13-27(34(2,29)30)20-14-16(23)7-9-18(20)24/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,25,28).
What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 564.51 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 43885158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).