(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

C22H28ClN3O6S2 — CID 94861719

IUPAC(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S2/c1-3-32-21-11-10-19(14-20(21)23)33(28,29)25-16(2)22(27)24-15-17-6-8-18(9-7-17)34(30,31)26-12-4-5-13-26/h6-11,14,16,25H,3-5,12-13,15H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyOJDFMIBXVHMOOV-INIZCTEOSA-N
MW530.07 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 94861719) has the molecular formula C22H28ClN3O6S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID94861719
Molecular FormulaC22H28ClN3O6S2
Molecular Weight530.07 g/mol
Exact Mass529.11
IUPAC Name(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C22H28ClN3O6S2/c1-3-32-21-11-10-19(14-20(21)23)33(28,29)25-16(2)22(27)24-15-17-6-8-18(9-7-17)34(30,31)26-12-4-5-13-26/h6-11,14,16,25H,3-5,12-13,15H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyOJDFMIBXVHMOOV-INIZCTEOSA-N
XLogP2.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 94861716
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 132687249
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
2-(2,4-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 108736187
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861770
N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
CID 124505539
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
2-[2-chloro-4-(cyclopentylsulfamoyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875153
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861767
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109
4-ethoxy-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248719
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (CID 94861719) is (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is OJDFMIBXVHMOOV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28ClN3O6S2/c1-3-32-21-11-10-19(14-20(21)23)33(28,29)25-16(2)22(27)24-15-17-6-8-18(9-7-17)34(30,31)26-12-4-5-13-26/h6-11,14,16,25H,3-5,12-13,15H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 530.07 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 94861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).