4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride

C16H24ClN5O5S — CID 119639056

IUPAC4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(NCCC(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N5O5S.ClH/c17-27(25,26)13-3-4-14(15(9-13)21(23)24)18-7-5-16(22)20-8-6-11-1-2-12(10-20)19-11;/h3-4,9,11-12,18-19H,1-2,5-8,10H2,(H2,17,25,26);1H
InChIKeyYLQHEHIMGVDMJR-UHFFFAOYSA-N
MW433.92 g/mol
LogP0.82
Rot. Bonds6

About 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride

4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119639056) has the molecular formula C16H24ClN5O5S and a molecular weight of 433.92 g/mol. Its IUPAC name is 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID119639056
Molecular FormulaC16H24ClN5O5S
Molecular Weight433.92 g/mol
Exact Mass433.12
IUPAC Name4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(NCCC(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N5O5S.ClH/c17-27(25,26)13-3-4-14(15(9-13)21(23)24)18-7-5-16(22)20-8-6-11-1-2-12(10-20)19-11;/h3-4,9,11-12,18-19H,1-2,5-8,10H2,(H2,17,25,26);1H
InChIKeyYLQHEHIMGVDMJR-UHFFFAOYSA-N
XLogP0.82
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 50.82
H-Bond Donors ≤ 53
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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Related Compounds

4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 119469474
4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 120805841
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[[(2R)-4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrobenzenesulfonamide
CID 67126431
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride (CID 119639056) is 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(NCCC(=O)N2CCC3CCC(C2)N3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is YLQHEHIMGVDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S.ClH/c17-27(25,26)13-3-4-14(15(9-13)21(23)24)18-7-5-16(22)20-8-6-11-1-2-12(10-20)19-11;/h3-4,9,11-12,18-19H,1-2,5-8,10H2,(H2,17,25,26);1H.
What are the key properties of 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride?
4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 433.92 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119639056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).