(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H29N3O6S2 — CID 126325887

IUPAC(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O6S2/c1-4-31-20-11-9-19(10-12-20)25(32(3,27)28)17(2)22(26)23-18-7-13-21(14-8-18)33(29,30)24-15-5-6-16-24/h7-14,17H,4-6,15-16H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyLFAFFWBZVQGROA-KRWDZBQOSA-N
MW495.62 g/mol
LogP2.66
Rot. Bonds9

About (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 126325887) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID126325887
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29N3O6S2/c1-4-31-20-11-9-19(10-12-20)25(32(3,27)28)17(2)22(26)23-18-7-13-21(14-8-18)33(29,30)24-15-5-6-16-24/h7-14,17H,4-6,15-16H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyLFAFFWBZVQGROA-KRWDZBQOSA-N
XLogP2.66
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2227899
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
(2S)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126415352
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 1333959
(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333977
(2S)-N-(4-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1321192
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 1143126
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1276265
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2234510
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 126325887) is (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is LFAFFWBZVQGROA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-4-31-20-11-9-19(10-12-20)25(32(3,27)28)17(2)22(26)23-18-7-13-21(14-8-18)33(29,30)24-15-5-6-16-24/h7-14,17H,4-6,15-16H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 495.62 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 126325887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).