N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

C21H27N3O5S — CID 60529996

IUPACN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C21H27N3O5S/c1-16-10-11-17(14-19(16)24(25)26)30(27,28)22-15-20(23-12-6-3-7-13-23)18-8-4-5-9-21(18)29-2/h4-5,8-11,14,20,22H,3,6-7,12-13,15H2,1-2H3
InChIKeyBYPULNXMXQQLHA-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.42
Rot. Bonds8

About N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide

N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 60529996) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID60529996
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1C(CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C21H27N3O5S/c1-16-10-11-17(14-19(16)24(25)26)30(27,28)22-15-20(23-12-6-3-7-13-23)18-8-4-5-9-21(18)29-2/h4-5,8-11,14,20,22H,3,6-7,12-13,15H2,1-2H3
InChIKeyBYPULNXMXQQLHA-UHFFFAOYSA-N
XLogP3.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.42
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-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
3,4-diethoxy-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 52697516
3,4-diethoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 71685286
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 43064486
4-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 47006062
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 60529924
3,4-dimethyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 8701691
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 55512367
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 47006058
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 46452675
5-bromo-2-methoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017257
4-fluoro-N-[2-(2-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 112504148

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide (CID 60529996) is N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is COc1ccccc1C(CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is BYPULNXMXQQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-16-10-11-17(14-19(16)24(25)26)30(27,28)22-15-20(23-12-6-3-7-13-23)18-8-4-5-9-21(18)29-2/h4-5,8-11,14,20,22H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 60529996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).