3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

C21H26N4O4S — CID 55737130

IUPAC3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N4O4S/c26-20(12-13-22-21(27)24-18-6-2-1-3-7-18)23-16-17-8-10-19(11-9-17)30(28,29)25-14-4-5-15-25/h1-3,6-11H,4-5,12-16H2,(H,23,26)(H2,22,24,27)
InChIKeyOMHUDKJYSXDGEL-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.30
Rot. Bonds8

About 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide

3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 55737130) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID55737130
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESO=C(CCNC(=O)Nc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H26N4O4S/c26-20(12-13-22-21(27)24-18-6-2-1-3-7-18)23-16-17-8-10-19(11-9-17)30(28,29)25-14-4-5-15-25/h1-3,6-11H,4-5,12-16H2,(H,23,26)(H2,22,24,27)
InChIKeyOMHUDKJYSXDGEL-UHFFFAOYSA-N
XLogP2.30
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
CID 55732074
1-(3-acetylphenyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 171536164
N-benzyl-N'-(4-morpholin-4-ylsulfonylphenyl)butanediamide
CID 45028132
3-(2-fluorophenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55737007
N-[3-oxo-3-[(4-piperidin-1-ylsulfonylphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 55381458
2-[4-(phenylsulfamoyl)phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875012
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
1-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-chlorophenyl)urea
CID 108782131
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-[4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)methylamino]butyl]cyclopropanecarboxamide
CID 46483108

Frequently Asked Questions

What is the IUPAC name of 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide (CID 55737130) is 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is O=C(CCNC(=O)Nc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is OMHUDKJYSXDGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-20(12-13-22-21(27)24-18-6-2-1-3-7-18)23-16-17-8-10-19(11-9-17)30(28,29)25-14-4-5-15-25/h1-3,6-11H,4-5,12-16H2,(H,23,26)(H2,22,24,27).
What are the key properties of 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide?
3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 430.53 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 55737130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).