(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

C40H40Cl4N4O6S2 — CID 159349783

IUPAC(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESNS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20Cl2N2O3S.C13H13NO.C7H7Cl2NO2S/c21-15-7-12(8-16(22)10-15)11-28(26,27)24-20(25)23-19-17-5-1-3-13(17)9-14-4-2-6-18(14)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-6-1-5(2-7(9)3-6)4-13(10,11)12/h7-10H,1-6,11H2,(H2,23,24,25);7H,1-6H2;1-3H,4H2,(H2,10,11,12)
InChIKeyLHEJYPMOOPJVKT-UHFFFAOYSA-N
MW878.73 g/mol
LogP9.04
Rot. Bonds7

About (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 159349783) has the molecular formula C40H40Cl4N4O6S2 and a molecular weight of 878.73 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
PubChem CID159349783
Molecular FormulaC40H40Cl4N4O6S2
Molecular Weight878.73 g/mol
Exact Mass876.11
IUPAC Name(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
SMILESNS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H20Cl2N2O3S.C13H13NO.C7H7Cl2NO2S/c21-15-7-12(8-16(22)10-15)11-28(26,27)24-20(25)23-19-17-5-1-3-13(17)9-14-4-2-6-18(14)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-6-1-5(2-7(9)3-6)4-13(10,11)12/h7-10H,1-6,11H2,(H2,23,24,25);7H,1-6H2;1-3H,4H2,(H2,10,11,12)
InChIKeyLHEJYPMOOPJVKT-UHFFFAOYSA-N
XLogP9.04
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.73
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
CID 158493919
2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 159846697
4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
CID 159832990
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
CID 158507205
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide
CID 157378932
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide
CID 162007542
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-ethylpyrazole-4-sulfonamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylurea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 165100436
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
CID 134189064
1-[2-(4-chloro-2-methylphenyl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 159281901

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The IUPAC name of (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (CID 159349783) is (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.
What is the SMILES notation for (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The canonical SMILES for (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1.O=C=Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
The InChIKey is LHEJYPMOOPJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S.C13H13NO.C7H7Cl2NO2S/c21-15-7-12(8-16(22)10-15)11-28(26,27)24-20(25)23-19-17-5-1-3-13(17)9-14-4-2-6-18(14)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-6-1-5(2-7(9)3-6)4-13(10,11)12/h7-10H,1-6,11H2,(H2,23,24,25);7H,1-6H2;1-3H,4H2,(H2,10,11,12).
What are the key properties of (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?
(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 878.73 g/mol, XLogP of 9.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 159349783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).