N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide

C20H21N3O5S — CID 169259836

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H21N3O5S/c24-19(12-21-29(27,28)16-9-7-15(8-10-16)23(25)26)22-20-17-5-1-3-13(17)11-14-4-2-6-18(14)20/h7-11,21H,1-6,12H2,(H,22,24)
InChIKeyCNIKIALYVJQHPI-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.49
Rot. Bonds6

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide (PubChem CID 169259836) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
PubChem CID169259836
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C20H21N3O5S/c24-19(12-21-29(27,28)16-9-7-15(8-10-16)23(25)26)22-20-17-5-1-3-13(17)11-14-4-2-6-18(14)20/h7-11,21H,1-6,12H2,(H,22,24)
InChIKeyCNIKIALYVJQHPI-UHFFFAOYSA-N
XLogP2.49
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
(2S)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 169259908
N-[(1S,3S)-3-methylcyclopentyl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124679803
4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
CID 91082928
N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124564945
N-(1-methyl-5-oxopyrrolidin-3-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 67085352
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 24536331
N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]acetamide
CID 24637643
2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
CID 110454051
2-[4-(2-aminoethyl)phenyl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 158601454
N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide (CID 169259836) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide is O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is CNIKIALYVJQHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-19(12-21-29(27,28)16-9-7-15(8-10-16)23(25)26)22-20-17-5-1-3-13(17)11-14-4-2-6-18(14)20/h7-11,21H,1-6,12H2,(H,22,24).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 415.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-[(4-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 169259836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).