N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide

C28H36N4O4S — CID 142478770

IUPACN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)CC1
InChIInChI=1S/C28H36N4O4S/c1-32-16-13-20(14-17-32)27(33)29-15-12-19-8-10-23(11-9-19)37(35,36)31-28(34)30-26-24-6-2-4-21(24)18-22-5-3-7-25(22)26/h8-11,18,20H,2-7,12-17H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyBTVHJJVHPUTPOK-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.17
Rot. Bonds7

About N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide

N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide (PubChem CID 142478770) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
PubChem CID142478770
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC NameN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)CC1
InChIInChI=1S/C28H36N4O4S/c1-32-16-13-20(14-17-32)27(33)29-15-12-19-8-10-23(11-9-19)37(35,36)31-28(34)30-26-24-6-2-4-21(24)18-22-5-3-7-25(22)26/h8-11,18,20H,2-7,12-17H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyBTVHJJVHPUTPOK-UHFFFAOYSA-N
XLogP3.17
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
CID 142478874
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
4-ethyl-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 122499873
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
CID 154966711
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(6-methyl-1,3,6,2-dioxazaborocan-2-yl)phenyl]sulfonylurea
CID 174171872
1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402954
N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide (CID 142478770) is N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)CC1.
What is the InChIKey of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is BTVHJJVHPUTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-32-16-13-20(14-17-32)27(33)29-15-12-19-8-10-23(11-9-19)37(35,36)31-28(34)30-26-24-6-2-4-21(24)18-22-5-3-7-25(22)26/h8-11,18,20H,2-7,12-17H2,1H3,(H,29,33)(H2,30,31,34).
What are the key properties of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide?
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 142478770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).