(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride

C16H23ClN6O3S — CID 154891495

IUPAC(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)CN1.Cl
InChIInChI=1S/C16H22N6O3S.ClH/c1-11-3-5-14(6-4-11)26(24,25)19-8-12-10-22(21-20-12)13-7-15(18-9-13)16(23)17-2;/h3-6,10,13,15,18-19H,7-9H2,1-2H3,(H,17,23);1H/t13-,15-;/m0./s1
InChIKeyCSUBKKWAKNILPJ-SLHAJLBXSA-N
MW414.92 g/mol
LogP0.14
Rot. Bonds6

About (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154891495) has the molecular formula C16H23ClN6O3S and a molecular weight of 414.92 g/mol. Its IUPAC name is (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID154891495
Molecular FormulaC16H23ClN6O3S
Molecular Weight414.92 g/mol
Exact Mass414.12
IUPAC Name(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)CN1.Cl
InChIInChI=1S/C16H22N6O3S.ClH/c1-11-3-5-14(6-4-11)26(24,25)19-8-12-10-22(21-20-12)13-7-15(18-9-13)16(23)17-2;/h3-6,10,13,15,18-19H,7-9H2,1-2H3,(H,17,23);1H/t13-,15-;/m0./s1
InChIKeyCSUBKKWAKNILPJ-SLHAJLBXSA-N
XLogP0.14
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891471
(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154890785
(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154892499
2-chloro-N-[[1-[(3S,5S)-5-(methylcarbamoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 56758867
(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56758580
(2S,4R)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56757799
(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891919
(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154885070
(2S,4R)-4-[4-[[cyclohexylmethylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56759626
4-[(4-methylphenyl)sulfonylmethyl]-1-(oxan-4-yl)triazole
CID 167855577
(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 154891264
(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 154890948

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 154891495) is (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C)cc3)nn2)CN1.Cl.
What is the InChIKey of (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CSUBKKWAKNILPJ-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H22N6O3S.ClH/c1-11-3-5-14(6-4-11)26(24,25)19-8-12-10-22(21-20-12)13-7-15(18-9-13)16(23)17-2;/h3-6,10,13,15,18-19H,7-9H2,1-2H3,(H,17,23);1H/t13-,15-;/m0./s1.
What are the key properties of (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154891495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).