3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide

C13H14N4O2S2 — CID 106003747

IUPAC3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N4O2S2/c1-8-13(11(7-14)16-15-8)21(18,19)17-10-2-3-12-9(6-10)4-5-20-12/h2-6,17H,7,14H2,1H3,(H,15,16)
InChIKeySMFFZOFUQWXVJD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.19
Rot. Bonds4

About 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide

3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 106003747) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID106003747
Molecular FormulaC13H14N4O2S2
Molecular Weight322.41 g/mol
Exact Mass322.06
IUPAC Name3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N4O2S2/c1-8-13(11(7-14)16-15-8)21(18,19)17-10-2-3-12-9(6-10)4-5-20-12/h2-6,17H,7,14H2,1H3,(H,15,16)
InChIKeySMFFZOFUQWXVJD-UHFFFAOYSA-N
XLogP2.19
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-5-methyl-N-(6-methyl-3-pyridinyl)-1H-pyrazole-4-sulfonamide
CID 106073270
4-(aminomethyl)-N-(1-benzothiophen-5-yl)-1H-pyrazole-5-sulfonamide
CID 106003603
3-(aminomethyl)-5-methyl-N-(5-methyl-3-pyridinyl)-1H-pyrazole-4-sulfonamide
CID 106088096
N-(1-benzothiophen-5-yl)propane-1-sulfonamide
CID 60705280
4-amino-N-(1-benzothiophen-5-yl)-3-methylbenzenesulfonamide
CID 65475795
3-(aminomethyl)-N-(2-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106061953
N-(1-benzothiophen-5-yl)-4-ethylbenzenesulfonamide
CID 55476960
3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106006895
3-(aminomethyl)-N-(2-bromo-5-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106073368
N-[4-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754462
1-(2-aminoethyl)-N-(1-benzothiophen-5-yl)pyrazole-4-sulfonamide
CID 106003518
3-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106055214

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 106003747) is 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc2sccc2c1.
What is the InChIKey of 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is SMFFZOFUQWXVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-8-13(11(7-14)16-15-8)21(18,19)17-10-2-3-12-9(6-10)4-5-20-12/h2-6,17H,7,14H2,1H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 322.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(1-benzothiophen-5-yl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106003747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).