4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C15H22ClN5O3S — CID 119974216

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.Cn1ncnc1COc1ccc(S(=O)(=O)NCC2CCCN2)cc1
InChIInChI=1S/C15H21N5O3S.ClH/c1-20-15(17-11-18-20)10-23-13-4-6-14(7-5-13)24(21,22)19-9-12-3-2-8-16-12;/h4-7,11-12,16,19H,2-3,8-10H2,1H3;1H
InChIKeyUUIOYTHGBSMMJB-UHFFFAOYSA-N
MW387.89 g/mol
LogP0.85
Rot. Bonds7

About 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119974216) has the molecular formula C15H22ClN5O3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119974216
Molecular FormulaC15H22ClN5O3S
Molecular Weight387.89 g/mol
Exact Mass387.11
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.Cn1ncnc1COc1ccc(S(=O)(=O)NCC2CCCN2)cc1
InChIInChI=1S/C15H21N5O3S.ClH/c1-20-15(17-11-18-20)10-23-13-4-6-14(7-5-13)24(21,22)19-9-12-3-2-8-16-12;/h4-7,11-12,16,19H,2-3,8-10H2,1H3;1H
InChIKeyUUIOYTHGBSMMJB-UHFFFAOYSA-N
XLogP0.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974217
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 119967851
N-[2-(methylamino)propyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 120825445
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide;hydrochloride
CID 120724129
N-[2-(6-methyl-3-pyridinyl)ethyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 126772926
9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719502
2-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-3-sulfonamide
CID 104710228
4-butan-2-yl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974008
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974420
N-(1-aminohexan-2-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 119993089
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 119974216) is 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is Cl.Cn1ncnc1COc1ccc(S(=O)(=O)NCC2CCCN2)cc1.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is UUIOYTHGBSMMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S.ClH/c1-20-15(17-11-18-20)10-23-13-4-6-14(7-5-13)24(21,22)19-9-12-3-2-8-16-12;/h4-7,11-12,16,19H,2-3,8-10H2,1H3;1H.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 387.89 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).