4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

C15H23N5O5S — CID 119469474

IUPAC4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESNCC1CCCCN1C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O5S/c16-10-11-3-1-2-8-19(11)15(21)6-7-18-13-5-4-12(26(17,24)25)9-14(13)20(22)23/h4-5,9,11,18H,1-3,6-8,10,16H2,(H2,17,24,25)
InChIKeyKVSLJXSRHLXCSM-UHFFFAOYSA-N
MW385.45 g/mol
LogP0.38
Rot. Bonds7

About 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide

4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 119469474) has the molecular formula C15H23N5O5S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
PubChem CID119469474
Molecular FormulaC15H23N5O5S
Molecular Weight385.45 g/mol
Exact Mass385.14
IUPAC Name4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
SMILESNCC1CCCCN1C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O5S/c16-10-11-3-1-2-8-19(11)15(21)6-7-18-13-5-4-12(26(17,24)25)9-14(13)20(22)23/h4-5,9,11,18H,1-3,6-8,10,16H2,(H2,17,24,25)
InChIKeyKVSLJXSRHLXCSM-UHFFFAOYSA-N
XLogP0.38
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 50.38
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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]amino]-3-nitrobenzenesulfonamide;hydrochloride
CID 119639056
4-[[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 120805841
4-[[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide
CID 24567105
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 37322815
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119468452
3-(2-nitro-4-sulfamoylanilino)-N-(2-piperidin-3-ylethyl)propanamide
CID 119559099
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide;hydrochloride
CID 119656680
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide (CID 119469474) is 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is NCC1CCCCN1C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is KVSLJXSRHLXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5S/c16-10-11-3-1-2-8-19(11)15(21)6-7-18-13-5-4-12(26(17,24)25)9-14(13)20(22)23/h4-5,9,11,18H,1-3,6-8,10,16H2,(H2,17,24,25).
What are the key properties of 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide?
4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 119469474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).