1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea

C14H14ClN3O5S2 — CID 2820009

IUPAC1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C14H14ClN3O5S2/c1-8(2)25(22,23)11-7-24-13(12(11)15)17-14(19)16-9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3,(H2,16,17,19)
InChIKeyGADNKVJBROSOAU-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.14
Rot. Bonds5

About 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea

1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea (PubChem CID 2820009) has the molecular formula C14H14ClN3O5S2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea
PubChem CID2820009
Molecular FormulaC14H14ClN3O5S2
Molecular Weight403.87 g/mol
Exact Mass403.01
IUPAC Name1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C14H14ClN3O5S2/c1-8(2)25(22,23)11-7-24-13(12(11)15)17-14(19)16-9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3,(H2,16,17,19)
InChIKeyGADNKVJBROSOAU-UHFFFAOYSA-N
XLogP4.14
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea (CID 2820009) is 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea is CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea?
The InChIKey is GADNKVJBROSOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5S2/c1-8(2)25(22,23)11-7-24-13(12(11)15)17-14(19)16-9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea?
1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea has a molecular weight of 403.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propan-2-ylsulfonylthiophen-2-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2820009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).