N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide

C17H21N3O4S2 — CID 51907293

IUPACN-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CCCNC(=O)c1cccs1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H21N3O4S2/c1-12(13-5-2-6-14(11-13)26(18,23)24)20-16(21)8-3-9-19-17(22)15-7-4-10-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m1/s1
InChIKeyCHILYBGXTKCLIY-GFCCVEGCSA-N
MW395.51 g/mol
LogP1.78
Rot. Bonds8

About N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide

N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide (PubChem CID 51907293) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide
PubChem CID51907293
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CCCNC(=O)c1cccs1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H21N3O4S2/c1-12(13-5-2-6-14(11-13)26(18,23)24)20-16(21)8-3-9-19-17(22)15-7-4-10-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m1/s1
InChIKeyCHILYBGXTKCLIY-GFCCVEGCSA-N
XLogP1.78
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 55703070
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
N-[3-[1-(3-benzamidophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55693558
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 42917645
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
N-[1-(3-sulfamoylphenyl)ethyl]thiophene-3-carboxamide
CID 47009666

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide (CID 51907293) is N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide is C[C@@H](NC(=O)CCCNC(=O)c1cccs1)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide?
The InChIKey is CHILYBGXTKCLIY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-12(13-5-2-6-14(11-13)26(18,23)24)20-16(21)8-3-9-19-17(22)15-7-4-10-25-15/h2,4-7,10-12H,3,8-9H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m1/s1.
What are the key properties of N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide?
N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 51907293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).