N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

C21H25ClN4O6S — CID 16963286

IUPACN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25ClN4O6S/c1-32-12-9-23-19-8-6-16(26(28)29)14-17(19)21(27)24-15-5-7-18(22)20(13-15)33(30,31)25-10-3-2-4-11-25/h5-8,13-14,23H,2-4,9-12H2,1H3,(H,24,27)
InChIKeyGTDGWUDLGZFTAT-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.73
Rot. Bonds9

About N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 16963286) has the molecular formula C21H25ClN4O6S and a molecular weight of 496.97 g/mol. Its IUPAC name is N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID16963286
Molecular FormulaC21H25ClN4O6S
Molecular Weight496.97 g/mol
Exact Mass496.12
IUPAC NameN-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H25ClN4O6S/c1-32-12-9-23-19-8-6-16(26(28)29)14-17(19)21(27)24-15-5-7-18(22)20(13-15)33(30,31)25-10-3-2-4-11-25/h5-8,13-14,23H,2-4,9-12H2,1H3,(H,24,27)
InChIKeyGTDGWUDLGZFTAT-UHFFFAOYSA-N
XLogP3.73
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 16963286) is N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is GTDGWUDLGZFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O6S/c1-32-12-9-23-19-8-6-16(26(28)29)14-17(19)21(27)24-15-5-7-18(22)20(13-15)33(30,31)25-10-3-2-4-11-25/h5-8,13-14,23H,2-4,9-12H2,1H3,(H,24,27).
What are the key properties of N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 496.97 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).