(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H21N5O4S3 — CID 40847381

IUPAC(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21N5O4S3/c1-13(30-19-21-17(22-23-19)16-6-3-11-29-16)18(25)20-14-4-2-5-15(12-14)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13-/m1/s1
InChIKeyVDCMVJGKAFXAEI-CYBMUJFWSA-N
MW479.61 g/mol
LogP2.67
Rot. Bonds7

About (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40847381) has the molecular formula C19H21N5O4S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40847381
Molecular FormulaC19H21N5O4S3
Molecular Weight479.61 g/mol
Exact Mass479.08
IUPAC Name(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21N5O4S3/c1-13(30-19-21-17(22-23-19)16-6-3-11-29-16)18(25)20-14-4-2-5-15(12-14)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13-/m1/s1
InChIKeyVDCMVJGKAFXAEI-CYBMUJFWSA-N
XLogP2.67
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40847381) is (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VDCMVJGKAFXAEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N5O4S3/c1-13(30-19-21-17(22-23-19)16-6-3-11-29-16)18(25)20-14-4-2-5-15(12-14)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,20,25)(H,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 479.61 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40847381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).