N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide

C21H33N5O2S — CID 67129812

IUPACN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide
SMILESCC1CCCN1CCCS(=O)(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C21H33N5O2S/c1-16-7-5-12-26(16)13-6-14-29(27,28)22-15-19-23-20(25-24-19)17-8-10-18(11-9-17)21(2,3)4/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,23,24,25)
InChIKeyIEXGNIKZQUMGRR-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.06
Rot. Bonds8

About N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide

N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide (PubChem CID 67129812) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide
PubChem CID67129812
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC NameN-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide
SMILESCC1CCCN1CCCS(=O)(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C21H33N5O2S/c1-16-7-5-12-26(16)13-6-14-29(27,28)22-15-19-23-20(25-24-19)17-8-10-18(11-9-17)21(2,3)4/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,23,24,25)
InChIKeyIEXGNIKZQUMGRR-UHFFFAOYSA-N
XLogP3.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide (CID 67129812) is N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide is CC1CCCN1CCCS(=O)(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide?
The InChIKey is IEXGNIKZQUMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-16-7-5-12-26(16)13-6-14-29(27,28)22-15-19-23-20(25-24-19)17-8-10-18(11-9-17)21(2,3)4/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,23,24,25).
What are the key properties of N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide?
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide has a molecular weight of 419.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-methylpyrrolidin-1-yl)propane-1-sulfonamide is sourced from PubChem (CID 67129812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).