5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide

C11H18N6O2S — CID 106013409

IUPAC5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCc2ncn[nH]2)cc1CN
InChIInChI=1S/C11H18N6O2S/c1-8(2)17-6-10(3-9(17)4-12)20(18,19)15-5-11-13-7-14-16-11/h3,6-8,15H,4-5,12H2,1-2H3,(H,13,14,16)
InChIKeyYLLZZJHJFBRKFC-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.12
Rot. Bonds6

About 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide

5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide (PubChem CID 106013409) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide
PubChem CID106013409
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)NCc2ncn[nH]2)cc1CN
InChIInChI=1S/C11H18N6O2S/c1-8(2)17-6-10(3-9(17)4-12)20(18,19)15-5-11-13-7-14-16-11/h3,6-8,15H,4-5,12H2,1-2H3,(H,13,14,16)
InChIKeyYLLZZJHJFBRKFC-UHFFFAOYSA-N
XLogP0.12
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
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5-(aminomethyl)-N-(4-methoxybutan-2-yl)-1-propan-2-ylpyrrole-3-sulfonamide
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5-(aminomethyl)-1-propan-2-yl-N-(thian-4-ylmethyl)pyrrole-3-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide (CID 106013409) is 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide is CC(C)n1cc(S(=O)(=O)NCc2ncn[nH]2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide?
The InChIKey is YLLZZJHJFBRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-8(2)17-6-10(3-9(17)4-12)20(18,19)15-5-11-13-7-14-16-11/h3,6-8,15H,4-5,12H2,1-2H3,(H,13,14,16).
What are the key properties of 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide?
5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide has a molecular weight of 298.37 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106013409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).