N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide

C20H23ClN2O4S — CID 4881679

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-5,7-10,14H,2-3,6,11-13H2,1H3,(H,22,24)
InChIKeyMZBRFCRHTHACGV-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.70
Rot. Bonds7

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 4881679) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
PubChem CID4881679
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23ClN2O4S/c1-27-17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-5,7-10,14H,2-3,6,11-13H2,1H3,(H,22,24)
InChIKeyMZBRFCRHTHACGV-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide (CID 4881679) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is MZBRFCRHTHACGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-27-17-8-4-15(5-9-17)6-11-20(24)22-16-7-10-18(21)19(14-16)28(25,26)23-12-2-3-13-23/h4-5,7-10,14H,2-3,6,11-13H2,1H3,(H,22,24).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 422.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 4881679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).