(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

C16H23N5O4S2 — CID 56562265

IUPAC(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCCn1c(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C16H23N5O4S2/c1-4-21-14(18-19-16(21)26)9-10-17-15(22)11(2)20-27(23,24)13-7-5-12(25-3)6-8-13/h5-8,11,20H,4,9-10H2,1-3H3,(H,17,22)(H,19,26)/t11-/m0/s1
InChIKeySSDKRLBHWQGVMU-NSHDSACASA-N
MW413.53 g/mol
LogP0.99
Rot. Bonds9

About (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 56562265) has the molecular formula C16H23N5O4S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID56562265
Molecular FormulaC16H23N5O4S2
Molecular Weight413.53 g/mol
Exact Mass413.12
IUPAC Name(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCCn1c(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C16H23N5O4S2/c1-4-21-14(18-19-16(21)26)9-10-17-15(22)11(2)20-27(23,24)13-7-5-12(25-3)6-8-13/h5-8,11,20H,4,9-10H2,1-3H3,(H,17,22)(H,19,26)/t11-/m0/s1
InChIKeySSDKRLBHWQGVMU-NSHDSACASA-N
XLogP0.99
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24594322
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 34675609
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 56562383
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55939174
1-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]amino]-3-(3-methylbutyl)thiourea
CID 9149900
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 56562265) is (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is CCn1c(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is SSDKRLBHWQGVMU-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5O4S2/c1-4-21-14(18-19-16(21)26)9-10-17-15(22)11(2)20-27(23,24)13-7-5-12(25-3)6-8-13/h5-8,11,20H,4,9-10H2,1-3H3,(H,17,22)(H,19,26)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 413.53 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 56562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).