N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

C13H20N4O2S2 — CID 106018077

IUPACN-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NCCn1ccnc1
InChIInChI=1S/C13H20N4O2S2/c1-11(2)15-9-12-13(3-8-20-12)21(18,19)16-5-7-17-6-4-14-10-17/h3-4,6,8,10-11,15-16H,5,7,9H2,1-2H3
InChIKeyGCQMOURRWLVJSA-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.42
Rot. Bonds8

About N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide

N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (PubChem CID 106018077) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
PubChem CID106018077
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC NameN-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
SMILESCC(C)NCc1sccc1S(=O)(=O)NCCn1ccnc1
InChIInChI=1S/C13H20N4O2S2/c1-11(2)15-9-12-13(3-8-20-12)21(18,19)16-5-7-17-6-4-14-10-17/h3-4,6,8,10-11,15-16H,5,7,9H2,1-2H3
InChIKeyGCQMOURRWLVJSA-UHFFFAOYSA-N
XLogP1.42
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106059096
N-(2-imidazol-1-ylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106018036
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106093530
3-bromo-N-(2-imidazol-1-ylethyl)thiophene-2-sulfonamide
CID 61072946
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
N-(4-methyl-3-pyridinyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106063128
N-(4-chlorophenyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106060779
N-(2-imidazol-1-ylethyl)-2-(propylamino)benzenesulfonamide
CID 62153349
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822
4-(2-imidazol-1-ylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328610
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
CID 35309403

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide (CID 106018077) is N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is CC(C)NCc1sccc1S(=O)(=O)NCCn1ccnc1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
The InChIKey is GCQMOURRWLVJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-11(2)15-9-12-13(3-8-20-12)21(18,19)16-5-7-17-6-4-14-10-17/h3-4,6,8,10-11,15-16H,5,7,9H2,1-2H3.
What are the key properties of N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide?
N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide has a molecular weight of 328.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106018077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).