4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide

C15H22N4O4S — CID 67227930

IUPAC4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(CC2CC2)C2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O4S/c16-24(22,23)13-3-4-14(15(9-13)19(20)21)18(10-11-1-2-11)12-5-7-17-8-6-12/h3-4,9,11-12,17H,1-2,5-8,10H2,(H2,16,22,23)
InChIKeyQXLGJUUMNXUBNQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.21
Rot. Bonds6

About 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide

4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide (PubChem CID 67227930) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
PubChem CID67227930
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(CC2CC2)C2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O4S/c16-24(22,23)13-3-4-14(15(9-13)19(20)21)18(10-11-1-2-11)12-5-7-17-8-6-12/h3-4,9,11-12,17H,1-2,5-8,10H2,(H2,16,22,23)
InChIKeyQXLGJUUMNXUBNQ-UHFFFAOYSA-N
XLogP1.21
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-nitro-4-[oxetan-3-yl-[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
CID 67192661
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
3-nitro-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 62349516
N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643724
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
CID 75508625
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79705735

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide (CID 67227930) is 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N(CC2CC2)C2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is QXLGJUUMNXUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c16-24(22,23)13-3-4-14(15(9-13)19(20)21)18(10-11-1-2-11)12-5-7-17-8-6-12/h3-4,9,11-12,17H,1-2,5-8,10H2,(H2,16,22,23).
What are the key properties of 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide?
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 354.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 67227930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).