2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide

C14H15ClN4O4S — CID 47955033

IUPAC2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
SMILESCN(C)c1cc(CNS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H15ClN4O4S/c1-18(2)13-8-10(6-7-16-13)9-17-24(22,23)14-11(15)4-3-5-12(14)19(20)21/h3-8,17H,9H2,1-2H3
InChIKeyWDNBYEUUZQKHOC-UHFFFAOYSA-N
MW370.82 g/mol
LogP2.19
Rot. Bonds6

About 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide

2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide (PubChem CID 47955033) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
PubChem CID47955033
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC Name2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
SMILESCN(C)c1cc(CNS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C14H15ClN4O4S/c1-18(2)13-8-10(6-7-16-13)9-17-24(22,23)14-11(15)4-3-5-12(14)19(20)21/h3-8,17H,9H2,1-2H3
InChIKeyWDNBYEUUZQKHOC-UHFFFAOYSA-N
XLogP2.19
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

4-N-[[2-(dimethylamino)-4-pyridinyl]methyl]benzene-1,4-disulfonamide
CID 55642208
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
2-bromo-N-[[2-(dimethylamino)-4-pyridinyl]methyl]benzenesulfonamide
CID 55642050
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55913266
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55914573
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 55642240
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 39657352
3-bromo-N-[[2-(dimethylamino)-4-pyridinyl]methyl]thiophene-2-sulfonamide
CID 87032497
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide (CID 47955033) is 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide is CN(C)c1cc(CNS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])ccn1.
What is the InChIKey of 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide?
The InChIKey is WDNBYEUUZQKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4S/c1-18(2)13-8-10(6-7-16-13)9-17-24(22,23)14-11(15)4-3-5-12(14)19(20)21/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide?
2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide has a molecular weight of 370.82 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 47955033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).