2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide

C18H23N5O4S — CID 55914387

IUPAC2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C18H23N5O4S/c1-14-16(23(24)25)4-3-5-17(14)28(26,27)20-13-15-6-7-19-18(12-15)22-10-8-21(2)9-11-22/h3-7,12,20H,8-11,13H2,1-2H3
InChIKeyPBZZAWSDBXWPTM-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.53
Rot. Bonds6

About 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide

2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 55914387) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
PubChem CID55914387
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCc1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C18H23N5O4S/c1-14-16(23(24)25)4-3-5-17(14)28(26,27)20-13-15-6-7-19-18(12-15)22-10-8-21(2)9-11-22/h3-7,12,20H,8-11,13H2,1-2H3
InChIKeyPBZZAWSDBXWPTM-UHFFFAOYSA-N
XLogP1.53
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.53
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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Related Compounds

N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbenzenesulfonamide
CID 55873999
4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 55913754
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
3-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]quinoline-8-sulfonamide
CID 55873879
2,4-dimethyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583669
1-(2-methyl-3-nitrophenyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 47032405
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
CID 47050214
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 75420088
1,2-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]imidazole-4-sulfonamide
CID 47092488
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113168
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide (CID 55914387) is 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCc1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is PBZZAWSDBXWPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-14-16(23(24)25)4-3-5-17(14)28(26,27)20-13-15-6-7-19-18(12-15)22-10-8-21(2)9-11-22/h3-7,12,20H,8-11,13H2,1-2H3.
What are the key properties of 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide?
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55914387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).