N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide

C20H27N5O6S2 — CID 52910102

IUPACN-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCC[C@H](CNS(N)(=O)=O)C3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H27N5O6S2/c1-14-5-7-18(15(2)10-14)23-32(28,29)17-6-8-19(20(11-17)25(26)27)24-9-3-4-16(13-24)12-22-33(21,30)31/h5-8,10-11,16,22-23H,3-4,9,12-13H2,1-2H3,(H2,21,30,31)/t16-/m1/s1
InChIKeyZFPOVGVIDDWOCV-MRXNPFEDSA-N
MW497.60 g/mol
LogP2.02
Rot. Bonds8

About N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide (PubChem CID 52910102) has the molecular formula C20H27N5O6S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
PubChem CID52910102
Molecular FormulaC20H27N5O6S2
Molecular Weight497.60 g/mol
Exact Mass497.14
IUPAC NameN-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCC[C@H](CNS(N)(=O)=O)C3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H27N5O6S2/c1-14-5-7-18(15(2)10-14)23-32(28,29)17-6-8-19(20(11-17)25(26)27)24-9-3-4-16(13-24)12-22-33(21,30)31/h5-8,10-11,16,22-23H,3-4,9,12-13H2,1-2H3,(H2,21,30,31)/t16-/m1/s1
InChIKeyZFPOVGVIDDWOCV-MRXNPFEDSA-N
XLogP2.02
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.02
H-Bond Donors ≤ 53
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

4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370441
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
CID 97069813
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide (CID 52910102) is N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCC[C@H](CNS(N)(=O)=O)C3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide?
The InChIKey is ZFPOVGVIDDWOCV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O6S2/c1-14-5-7-18(15(2)10-14)23-32(28,29)17-6-8-19(20(11-17)25(26)27)24-9-3-4-16(13-24)12-22-33(21,30)31/h5-8,10-11,16,22-23H,3-4,9,12-13H2,1-2H3,(H2,21,30,31)/t16-/m1/s1.
What are the key properties of N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide has a molecular weight of 497.60 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-nitro-4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 52910102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).