N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide

C21H26N4O4S — CID 39965123

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H26N4O4S/c1-24(2)16-7-5-15(6-8-16)13-25(14-17-4-3-11-29-17)30(27,28)18-9-10-19-20(12-18)23-21(26)22-19/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyNWRNOLBHNLPAPP-KRWDZBQOSA-N
MW430.53 g/mol
LogP2.29
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 39965123) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID39965123
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H26N4O4S/c1-24(2)16-7-5-15(6-8-16)13-25(14-17-4-3-11-29-17)30(27,28)18-9-10-19-20(12-18)23-21(26)22-19/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyNWRNOLBHNLPAPP-KRWDZBQOSA-N
XLogP2.29
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 45352760
N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 124741969
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3183913
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40615404
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
4-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1073171
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 55360752
3-acetyl-N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183909
ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 6551364

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide (CID 39965123) is N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide is CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is NWRNOLBHNLPAPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-24(2)16-7-5-15(6-8-16)13-25(14-17-4-3-11-29-17)30(27,28)18-9-10-19-20(12-18)23-21(26)22-19/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 39965123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).