1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H21ClFN3O3S — CID 130356278

IUPAC1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C20H21ClFN3O3S/c21-15-8-7-14(18(22)10-15)11-23-29(27,28)25-20(26)24-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,23H,1-6,11H2,(H2,24,25,26)
InChIKeyPZGYKKIGCFQKCH-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.61
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 130356278) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID130356278
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC Name1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C20H21ClFN3O3S/c21-15-8-7-14(18(22)10-15)11-23-29(27,28)25-20(26)24-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,23H,1-6,11H2,(H2,24,25,26)
InChIKeyPZGYKKIGCFQKCH-UHFFFAOYSA-N
XLogP3.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2,4,6-trifluorophenyl)methylsulfamoyl]urea
CID 130356282
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159281901
2-(azetidin-1-yl)ethanamine;1-[2-(azetidin-1-yl)ethylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165090137
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
1-[2-(dimethylamino)propylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2-N,2-N-dimethylpropane-1,2-diamine
CID 165103016
[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-2-hydroxyphenyl]methylboronic acid
CID 163384508
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
CID 164793573
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-2-ylsulfonylurea
CID 137403631
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
2-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 115815809

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 130356278) is 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)NCc1ccc(Cl)cc1F.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is PZGYKKIGCFQKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c21-15-8-7-14(18(22)10-15)11-23-29(27,28)25-20(26)24-19-16-5-1-3-12(16)9-13-4-2-6-17(13)19/h7-10,23H,1-6,11H2,(H2,24,25,26).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 437.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 130356278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).