3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide

C17H22N4O4S2 — CID 46524392

IUPAC3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)CC(NC(N)=O)c2cccs2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-19-27(24,25)11-13-6-4-12(5-7-13)10-20-16(22)9-14(21-17(18)23)15-3-2-8-26-15/h2-8,14,19H,9-11H2,1H3,(H,20,22)(H3,18,21,23)
InChIKeyRHSPQLIAGULHSW-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.21
Rot. Bonds9

About 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide

3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide (PubChem CID 46524392) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide
PubChem CID46524392
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)CC(NC(N)=O)c2cccs2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-19-27(24,25)11-13-6-4-12(5-7-13)10-20-16(22)9-14(21-17(18)23)15-3-2-8-26-15/h2-8,14,19H,9-11H2,1H3,(H,20,22)(H3,18,21,23)
InChIKeyRHSPQLIAGULHSW-UHFFFAOYSA-N
XLogP1.21
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(carbamoylamino)-3-thiophen-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 41217571
3-(carbamoylamino)-N-[(3-methylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 134003536
(3R)-3-acetamido-3-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 41435480
N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
4-[[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126169
3-(carbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-thiophen-2-ylpropanamide
CID 134057478
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide;hydrochloride
CID 119526404
N-(2-acetamido-4,5-difluorophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60618030
3-(carbamoylamino)-N-(2-methyl-1-phenylpropyl)-3-thiophen-2-ylpropanamide
CID 134024602
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide (CID 46524392) is 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide is CNS(=O)(=O)Cc1ccc(CNC(=O)CC(NC(N)=O)c2cccs2)cc1.
What is the InChIKey of 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is RHSPQLIAGULHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-19-27(24,25)11-13-6-4-12(5-7-13)10-20-16(22)9-14(21-17(18)23)15-3-2-8-26-15/h2-8,14,19H,9-11H2,1H3,(H,20,22)(H3,18,21,23).
What are the key properties of 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide?
3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 410.52 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46524392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).