1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea

C17H19N4O3S+ — CID 9452295

IUPAC1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1
InChIInChI=1S/C17H18N4O3S/c22-17(19-13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)25(23,24)21-16-10-5-11-18-16/h1-4,6-9,12H,5,10-11H2,(H,18,21)(H2,19,20,22)/p+1
InChIKeyNQNMWDYOGNYIIU-UHFFFAOYSA-O
MW359.43 g/mol
LogP0.88
Rot. Bonds4

About 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea

1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea (PubChem CID 9452295) has the molecular formula C17H19N4O3S+ and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
PubChem CID9452295
Molecular FormulaC17H19N4O3S+
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1
InChIInChI=1S/C17H18N4O3S/c22-17(19-13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)25(23,24)21-16-10-5-11-18-16/h1-4,6-9,12H,5,10-11H2,(H,18,21)(H2,19,20,22)/p+1
InChIKeyNQNMWDYOGNYIIU-UHFFFAOYSA-O
XLogP0.88
TPSA101.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-4-fluorobenzamide
CID 7986670
N-(3,4-dihydro-2H-pyrrol-1-ium-5-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzenesulfonamide
CID 8603434
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
N-[3-(phenylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283949
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
1-[3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]phenyl]-3-phenylurea
CID 56560659
1-amino-N-[3-(phenylsulfamoyl)phenyl]cyclopentane-1-carboxamide
CID 119283953

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea (CID 9452295) is 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea?
The InChIKey is NQNMWDYOGNYIIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O3S/c22-17(19-13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)25(23,24)21-16-10-5-11-18-16/h1-4,6-9,12H,5,10-11H2,(H,18,21)(H2,19,20,22)/p+1.
What are the key properties of 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea?
1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea has a molecular weight of 359.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea is sourced from PubChem (CID 9452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).