1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea

C17H18N4O5S — CID 8002734

IUPAC1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N4O5S/c22-17(18-13-6-8-15(9-7-13)21(23)24)19-14-4-3-5-16(12-14)27(25,26)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H2,18,19,22)
InChIKeyMXQCLQSRTBTQRT-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea

1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea (PubChem CID 8002734) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
PubChem CID8002734
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18N4O5S/c22-17(18-13-6-8-15(9-7-13)21(23)24)19-14-4-3-5-16(12-14)27(25,26)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H2,18,19,22)
InChIKeyMXQCLQSRTBTQRT-UHFFFAOYSA-N
XLogP3.02
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
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

N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
5-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 4572523
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
2-(2-methoxy-5-nitroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4854756
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea (CID 8002734) is 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The InChIKey is MXQCLQSRTBTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c22-17(18-13-6-8-15(9-7-13)21(23)24)19-14-4-3-5-16(12-14)27(25,26)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H2,18,19,22).
What are the key properties of 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea has a molecular weight of 390.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea is sourced from PubChem (CID 8002734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).