3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

C18H27ClN4O4S — CID 55482618

IUPAC3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C)N(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)CC(N)=O
InChIInChI=1S/C18H27ClN4O4S/c1-13(2)22(12-17(20)24)10-7-18(25)21-16-11-14(5-6-15(16)19)28(26,27)23-8-3-4-9-23/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyUKGBJFKHWNMNMB-UHFFFAOYSA-N
MW430.96 g/mol
LogP1.65
Rot. Bonds9

About 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 55482618) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID55482618
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC Name3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C)N(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)CC(N)=O
InChIInChI=1S/C18H27ClN4O4S/c1-13(2)22(12-17(20)24)10-7-18(25)21-16-11-14(5-6-15(16)19)28(26,27)23-8-3-4-9-23/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyUKGBJFKHWNMNMB-UHFFFAOYSA-N
XLogP1.65
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
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N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
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(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
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2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
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[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 25401892
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 55482618) is 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C)N(CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)CC(N)=O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is UKGBJFKHWNMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O4S/c1-13(2)22(12-17(20)24)10-7-18(25)21-16-11-14(5-6-15(16)19)28(26,27)23-8-3-4-9-23/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,20,24)(H,21,25).
What are the key properties of 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 430.96 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55482618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).