CID 162416867

C20H21N2O4S — CID 162416867

IUPAC—
SMILESC[C](CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C[N+](=O)[O-]
InChIInChI=1S/C20H21N2O4S/c1-17-10-12-20(13-11-17)27(25,26)21(15-18(2)16-22(23)24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13H,14-16H2,1-2H3
InChIKeyCRPWACUKYZVSMN-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.91
Rot. Bonds7

About CID 162416867

CID 162416867 (PubChem CID 162416867) has the molecular formula C20H21N2O4S and a molecular weight of 385.47 g/mol.

Molecular Properties

Compound NameCID 162416867
PubChem CID162416867
Molecular FormulaC20H21N2O4S
Molecular Weight385.47 g/mol
Exact Mass385.12
IUPAC Name—
SMILESC[C](CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C[N+](=O)[O-]
InChIInChI=1S/C20H21N2O4S/c1-17-10-12-20(13-11-17)27(25,26)21(15-18(2)16-22(23)24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13H,14-16H2,1-2H3
InChIKeyCRPWACUKYZVSMN-UHFFFAOYSA-N
XLogP2.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 71512182
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
4-methyl-N-[3-(3-nitrophenyl)prop-2-ynyl]-N-[2-oxo-2-(1,4,4-trimethyl-2-oxocyclopentyl)ethyl]benzenesulfonamide
CID 73292464

Frequently Asked Questions

What is the IUPAC name of CID 162416867?
The IUPAC name of CID 162416867 (CID 162416867) is not available.
What is the SMILES notation for CID 162416867?
The canonical SMILES for CID 162416867 is C[C](CN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C[N+](=O)[O-].
What is the InChIKey of CID 162416867?
The InChIKey is CRPWACUKYZVSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O4S/c1-17-10-12-20(13-11-17)27(25,26)21(15-18(2)16-22(23)24)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13H,14-16H2,1-2H3.
What are the key properties of CID 162416867?
CID 162416867 has a molecular weight of 385.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162416867 is sourced from PubChem (CID 162416867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).