2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

C14H19N5O3S2 — CID 9373222

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1C
InChIInChI=1S/C14H19N5O3S2/c1-9(11-4-6-12(7-5-11)24(15,21)22)16-13(20)8-23-14-18-17-10(2)19(14)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22)/t9-/m1/s1
InChIKeyRQHVCANLPNILKZ-SECBINFHSA-N
MW369.47 g/mol
LogP0.74
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 9373222) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID9373222
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1C
InChIInChI=1S/C14H19N5O3S2/c1-9(11-4-6-12(7-5-11)24(15,21)22)16-13(20)8-23-14-18-17-10(2)19(14)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22)/t9-/m1/s1
InChIKeyRQHVCANLPNILKZ-SECBINFHSA-N
XLogP0.74
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146576
2-phenylsulfanyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 2572446
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 16604327
2-(2,4-difluorophenyl)sulfanyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8633334
2-(2,4-difluorophenyl)sulfanyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8633335
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 135934068
2-(1-adamantylsulfanyl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8513727
2-(4-ethoxyphenyl)sulfanyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41095805
N-[(1S)-1-(4-sulfamoylphenyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41358567
N-[1-(4-sulfamoylphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 42905640
2-[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethoxy]acetic acid
CID 60708265

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 9373222) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is Cc1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is RQHVCANLPNILKZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-9(11-4-6-12(7-5-11)24(15,21)22)16-13(20)8-23-14-18-17-10(2)19(14)3/h4-7,9H,8H2,1-3H3,(H,16,20)(H2,15,21,22)/t9-/m1/s1.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 369.47 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 9373222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).