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

C30H34N4O5S — CID 154966711

IUPACN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
SMILESCOc1cccc(NCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)c1
InChIInChI=1S/C30H34N4O5S/c1-39-24-8-4-7-23(18-24)32-19-28(35)31-16-15-20-11-13-25(14-12-20)40(37,38)34-30(36)33-29-26-9-2-5-21(26)17-22-6-3-10-27(22)29/h4,7-8,11-14,17-18,32H,2-3,5-6,9-10,15-16,19H2,1H3,(H,31,35)(H2,33,34,36)
InChIKeyYGZLNNDNISCHAG-UHFFFAOYSA-N
MW562.69 g/mol
LogP3.95
Rot. Bonds10

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

N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide (PubChem CID 154966711) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
PubChem CID154966711
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC NameN-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
SMILESCOc1cccc(NCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)c1
InChIInChI=1S/C30H34N4O5S/c1-39-24-8-4-7-23(18-24)32-19-28(35)31-16-15-20-11-13-25(14-12-20)40(37,38)34-30(36)33-29-26-9-2-5-21(26)17-22-6-3-10-27(22)29/h4,7-8,11-14,17-18,32H,2-3,5-6,9-10,15-16,19H2,1H3,(H,31,35)(H2,33,34,36)
InChIKeyYGZLNNDNISCHAG-UHFFFAOYSA-N
XLogP3.95
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
2-(3-methoxyanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109001073
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
2-(3-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 39335252
N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)propanamide
CID 109025014
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide
CID 155660731
1-N'-(3-methoxyphenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977779
2-(3-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109001133
N-(3-methoxyphenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24535951
N'-(3-methoxyphenyl)-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30127263
1-N'-(3-methoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977160
1-(3-methoxyphenyl)-3-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]urea
CID 30379224

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]-2-(3-methoxyanilino)acetamide?
The IUPAC name of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide (CID 154966711) is N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide.
What is the SMILES notation for N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide?
The canonical SMILES for N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide is COc1cccc(NCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)c1.
What is the InChIKey of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide?
The InChIKey is YGZLNNDNISCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-39-24-8-4-7-23(18-24)32-19-28(35)31-16-15-20-11-13-25(14-12-20)40(37,38)34-30(36)33-29-26-9-2-5-21(26)17-22-6-3-10-27(22)29/h4,7-8,11-14,17-18,32H,2-3,5-6,9-10,15-16,19H2,1H3,(H,31,35)(H2,33,34,36).
What are the key properties of N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide?
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide has a molecular weight of 562.69 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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]-2-(3-methoxyanilino)acetamide is sourced from PubChem (CID 154966711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).