methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate

C21H23ClN2O5S — CID 4807317

IUPACmethyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)18(13-15-7-3-2-4-8-15)23-20(25)16-9-10-17(22)19(14-16)30(27,28)24-11-5-6-12-24/h2-4,7-10,14,18H,5-6,11-13H2,1H3,(H,23,25)
InChIKeyQMZSGBBNJUEUEM-UHFFFAOYSA-N
MW450.94 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate

methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 4807317) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
PubChem CID4807317
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Namemethyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)18(13-15-7-3-2-4-8-15)23-20(25)16-9-10-17(22)19(14-16)30(27,28)24-11-5-6-12-24/h2-4,7-10,14,18H,5-6,11-13H2,1H3,(H,23,25)
InChIKeyQMZSGBBNJUEUEM-UHFFFAOYSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
4-chloro-N-[(R)-(2-methylphenyl)-phenylmethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38017636
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate (CID 4807317) is methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is QMZSGBBNJUEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-29-21(26)18(13-15-7-3-2-4-8-15)23-20(25)16-9-10-17(22)19(14-16)30(27,28)24-11-5-6-12-24/h2-4,7-10,14,18H,5-6,11-13H2,1H3,(H,23,25).
What are the key properties of methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate?
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 450.94 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 4807317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).