N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

C13H24N2O2S2 — CID 106013665

IUPACN-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCc1ccc(CNS(=O)(=O)CCCNC(C)C)s1
InChIInChI=1S/C13H24N2O2S2/c1-4-12-6-7-13(18-12)10-15-19(16,17)9-5-8-14-11(2)3/h6-7,11,14-15H,4-5,8-10H2,1-3H3
InChIKeyKPBPBJVYIRZEAH-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.12
Rot. Bonds9

About N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 106013665) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID106013665
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCCc1ccc(CNS(=O)(=O)CCCNC(C)C)s1
InChIInChI=1S/C13H24N2O2S2/c1-4-12-6-7-13(18-12)10-15-19(16,17)9-5-8-14-11(2)3/h6-7,11,14-15H,4-5,8-10H2,1-3H3
InChIKeyKPBPBJVYIRZEAH-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]methyl]thiophene
CID 106094609
4-[(5-ethylthiophen-2-yl)methylsulfamoyl]butanoic acid
CID 106003812
3-ethylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 106011044
N-[2-(furan-2-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972457
3-(propan-2-ylamino)-N-(2-thiophen-3-ylethyl)propane-1-sulfonamide
CID 54972108
N-[(5-chlorothiophen-2-yl)methyl]propane-1-sulfonamide
CID 47071854
2-[(5-ethylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 114175013
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114185428
1-(2-aminophenyl)-N-[(5-ethylthiophen-2-yl)methyl]methanesulfonamide
CID 106006785
N-[(2,4-difluorophenyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106055191
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
propyl 2-[5-[(butylsulfonylamino)methyl]thiophen-2-yl]acetate
CID 58942892

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 106013665) is N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide is CCc1ccc(CNS(=O)(=O)CCCNC(C)C)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is KPBPBJVYIRZEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-4-12-6-7-13(18-12)10-15-19(16,17)9-5-8-14-11(2)3/h6-7,11,14-15H,4-5,8-10H2,1-3H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 304.48 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 106013665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).