1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide

C23H27N3OS — CID 170372656

IUPAC1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide
SMILESNc1ccc(SN2CCCC2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C23H27N3OS/c24-17-9-11-18(12-10-17)28-26-13-3-8-21(26)23(27)25-22-19-6-1-4-15(19)14-16-5-2-7-20(16)22/h9-12,14,21H,1-8,13,24H2,(H,25,27)
InChIKeyIFOIEJSGSYAEKD-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.36
Rot. Bonds4

About 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide

1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide (PubChem CID 170372656) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide
PubChem CID170372656
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide
SMILESNc1ccc(SN2CCCC2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIInChI=1S/C23H27N3OS/c24-17-9-11-18(12-10-17)28-26-13-3-8-21(26)23(27)25-22-19-6-1-4-15(19)14-16-5-2-7-20(16)22/h9-12,14,21H,1-8,13,24H2,(H,25,27)
InChIKeyIFOIEJSGSYAEKD-UHFFFAOYSA-N
XLogP4.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-sulfamoylpiperidine-1-carboxamide
CID 166542156
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
4-[(2R)-2-carbamoylpyrrolidin-1-yl]sulfonyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 146131022
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea
CID 146395392
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide (CID 170372656) is 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide is Nc1ccc(SN2CCCC2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is IFOIEJSGSYAEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c24-17-9-11-18(12-10-17)28-26-13-3-8-21(26)23(27)25-22-19-6-1-4-15(19)14-16-5-2-7-20(16)22/h9-12,14,21H,1-8,13,24H2,(H,25,27).
What are the key properties of 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide?
1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170372656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).