N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide

C21H25N3O7S2 — CID 43024520

IUPACN-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O7S2/c1-3-31-20-9-8-18(33(28,29)23-10-12-30-13-11-23)14-19(20)22-21(25)15(2)32-17-6-4-16(5-7-17)24(26)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyKFWXHRXSCQGCHE-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.13
Rot. Bonds9

About N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide

N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 43024520) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID43024520
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC NameN-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O7S2/c1-3-31-20-9-8-18(33(28,29)23-10-12-30-13-11-23)14-19(20)22-21(25)15(2)32-17-6-4-16(5-7-17)24(26)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyKFWXHRXSCQGCHE-UHFFFAOYSA-N
XLogP3.13
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46807006
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylbutanamide
CID 46511351
(2S)-2-amino-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)propanamide;hydrochloride
CID 119268074
2-(4-chlorophenyl)sulfanyl-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 24555330
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-4-nitrobenzamide
CID 4849775
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-phenylsulfanylpropanamide
CID 46796637
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 3892658
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 87006146
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 55395583
(2S)-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55937759
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 27881487

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 43024520) is N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide is CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is KFWXHRXSCQGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-3-31-20-9-8-18(33(28,29)23-10-12-30-13-11-23)14-19(20)22-21(25)15(2)32-17-6-4-16(5-7-17)24(26)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25).
What are the key properties of N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 495.58 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 43024520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).