N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

C19H22ClN3O5S — CID 43064486

IUPACN-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN3O5S/c1-14-6-7-15(12-18(14)23(24)25)29(26,27)21-13-19(22-8-10-28-11-9-22)16-4-2-3-5-17(16)20/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeyIWAPDOSLPJABSO-UHFFFAOYSA-N
MW439.92 g/mol
LogP2.91
Rot. Bonds7

About N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 43064486) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID43064486
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC NameN-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN3O5S/c1-14-6-7-15(12-18(14)23(24)25)29(26,27)21-13-19(22-8-10-28-11-9-22)16-4-2-3-5-17(16)20/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeyIWAPDOSLPJABSO-UHFFFAOYSA-N
XLogP2.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.91
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

N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 60529996
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 42892400
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylbenzenesulfonamide
CID 110314133
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 43064531
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-nitroaniline
CID 60503979
4-chloro-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylbenzenesulfonamide
CID 46452560
ethyl 4-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]sulfamoyl]benzoate
CID 43064502
2,3-dichloro-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 43064501
2-(2-chlorophenyl)-N-(ethylsulfamoyl)-2-morpholin-4-ylethanamine
CID 110633437
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
3-chloro-4-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzenesulfonamide
CID 112506418
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 46452675

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 43064486) is N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is IWAPDOSLPJABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-14-6-7-15(12-18(14)23(24)25)29(26,27)21-13-19(22-8-10-28-11-9-22)16-4-2-3-5-17(16)20/h2-7,12,19,21H,8-11,13H2,1H3.
What are the key properties of N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 439.92 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43064486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).