N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide

C19H17N3O5S2 — CID 60593082

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1sccc1-c1ccccc1
InChIInChI=1S/C19H17N3O5S2/c23-19(18-17(9-12-28-18)14-5-2-1-3-6-14)20-10-11-21-29(26,27)16-8-4-7-15(13-16)22(24)25/h1-9,12-13,21H,10-11H2,(H,20,23)
InChIKeyKSEYRRYYDMLMBA-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.03
Rot. Bonds8

About N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide (PubChem CID 60593082) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
PubChem CID60593082
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
SMILESO=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1sccc1-c1ccccc1
InChIInChI=1S/C19H17N3O5S2/c23-19(18-17(9-12-28-18)14-5-2-1-3-6-14)20-10-11-21-29(26,27)16-8-4-7-15(13-16)22(24)25/h1-9,12-13,21H,10-11H2,(H,20,23)
InChIKeyKSEYRRYYDMLMBA-UHFFFAOYSA-N
XLogP3.03
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742
2-benzyl-1,1-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085284
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166404445
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide (CID 60593082) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide is O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1sccc1-c1ccccc1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide?
The InChIKey is KSEYRRYYDMLMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c23-19(18-17(9-12-28-18)14-5-2-1-3-6-14)20-10-11-21-29(26,27)16-8-4-7-15(13-16)22(24)25/h1-9,12-13,21H,10-11H2,(H,20,23).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide is sourced from PubChem (CID 60593082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).