N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide

C22H27N5O5S — CID 58509208

IUPACN-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2ccc3c(c2)CC=C3)CC1
InChIInChI=1S/C22H27N5O5S/c1-16-7-11-25(12-8-16)21(28)20(9-13-26-14-10-23-22(26)27(29)30)24-33(31,32)19-6-5-17-3-2-4-18(17)15-19/h2-3,5-6,10,14-16,20,24H,4,7-9,11-13H2,1H3
InChIKeyXFZALDXDEZJACK-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.36
Rot. Bonds8

About N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide

N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide (PubChem CID 58509208) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide
PubChem CID58509208
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2ccc3c(c2)CC=C3)CC1
InChIInChI=1S/C22H27N5O5S/c1-16-7-11-25(12-8-16)21(28)20(9-13-26-14-10-23-22(26)27(29)30)24-33(31,32)19-6-5-17-3-2-4-18(17)15-19/h2-3,5-6,10,14-16,20,24H,4,7-9,11-13H2,1H3
InChIKeyXFZALDXDEZJACK-UHFFFAOYSA-N
XLogP2.36
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide?
The IUPAC name of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide (CID 58509208) is N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide.
What is the SMILES notation for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide?
The canonical SMILES for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide is CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2ccc3c(c2)CC=C3)CC1.
What is the InChIKey of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide?
The InChIKey is XFZALDXDEZJACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-16-7-11-25(12-8-16)21(28)20(9-13-26-14-10-23-22(26)27(29)30)24-33(31,32)19-6-5-17-3-2-4-18(17)15-19/h2-3,5-6,10,14-16,20,24H,4,7-9,11-13H2,1H3.
What are the key properties of N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide?
N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide has a molecular weight of 473.56 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]-3H-indene-5-sulfonamide is sourced from PubChem (CID 58509208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).