[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid

C17H17N3O5S — CID 69386423

IUPAC[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(SCC(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O5S/c21-16(11-26-15-7-3-13(4-8-15)19-17(22)23)18-10-9-12-1-5-14(6-2-12)20(24)25/h1-8,19H,9-11H2,(H,18,21)(H,22,23)
InChIKeyZLADNSDWWPQUAG-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.14
Rot. Bonds8

About [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid

[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid (PubChem CID 69386423) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
PubChem CID69386423
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
SMILESO=C(O)Nc1ccc(SCC(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O5S/c21-16(11-26-15-7-3-13(4-8-15)19-17(22)23)18-10-9-12-1-5-14(6-2-12)20(24)25/h1-8,19H,9-11H2,(H,18,21)(H,22,23)
InChIKeyZLADNSDWWPQUAG-UHFFFAOYSA-N
XLogP3.14
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid?
The IUPAC name of [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid (CID 69386423) is [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid?
The canonical SMILES for [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid is O=C(O)Nc1ccc(SCC(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid?
The InChIKey is ZLADNSDWWPQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-16(11-26-15-7-3-13(4-8-15)19-17(22)23)18-10-9-12-1-5-14(6-2-12)20(24)25/h1-8,19H,9-11H2,(H,18,21)(H,22,23).
What are the key properties of [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid?
[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid has a molecular weight of 375.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 69386423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).