(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide

C20H20N6O6S3 — CID 90663078

IUPAC(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C20H20N6O6S3/c1-12(17(27)22-19-23-24-20(33)34-19)21-18(28)16(10-13-6-3-2-4-7-13)25-35(31,32)15-9-5-8-14(11-15)26(29)30/h2-9,11-12,16,25H,10H2,1H3,(H,21,28)(H,24,33)(H,22,23,27)/t12-,16-/m0/s1
InChIKeyCRCHRLLZPJQYMX-LRDDRELGSA-N
MW536.62 g/mol
LogP2.14
Rot. Bonds10

About (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide

(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide (PubChem CID 90663078) has the molecular formula C20H20N6O6S3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide
PubChem CID90663078
Molecular FormulaC20H20N6O6S3
Molecular Weight536.62 g/mol
Exact Mass536.06
IUPAC Name(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C20H20N6O6S3/c1-12(17(27)22-19-23-24-20(33)34-19)21-18(28)16(10-13-6-3-2-4-7-13)25-35(31,32)15-9-5-8-14(11-15)26(29)30/h2-9,11-12,16,25H,10H2,1H3,(H,21,28)(H,24,33)(H,22,23,27)/t12-,16-/m0/s1
InChIKeyCRCHRLLZPJQYMX-LRDDRELGSA-N
XLogP2.14
TPSA176.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide (CID 90663078) is (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide?
The InChIKey is CRCHRLLZPJQYMX-LRDDRELGSA-N. The full InChI is InChI=1S/C20H20N6O6S3/c1-12(17(27)22-19-23-24-20(33)34-19)21-18(28)16(10-13-6-3-2-4-7-13)25-35(31,32)15-9-5-8-14(11-15)26(29)30/h2-9,11-12,16,25H,10H2,1H3,(H,21,28)(H,24,33)(H,22,23,27)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide?
(2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide has a molecular weight of 536.62 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrophenyl)sulfonylamino]-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 90663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).