N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide

C29H31N5O4S — CID 20757773

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
SMILES[C-]#[N+]Cc1cc(CN2C(C)=NC3CCCCC(=O)C32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C29H31N5O4S/c1-18-19(2)32-38-29(18)33-39(36,37)27-12-8-5-9-24(27)23-14-13-21(15-22(23)16-30-4)17-34-20(3)31-25-10-6-7-11-26(35)28(25)34/h5,8-9,12-15,25,28,33H,6-7,10-11,16-17H2,1-3H3
InChIKeyQCDVEHRBVCXKFE-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.29
Rot. Bonds7

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 20757773) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID20757773
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
SMILES[C-]#[N+]Cc1cc(CN2C(C)=NC3CCCCC(=O)C32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIInChI=1S/C29H31N5O4S/c1-18-19(2)32-38-29(18)33-39(36,37)27-12-8-5-9-24(27)23-14-13-21(15-22(23)16-30-4)17-34-20(3)31-25-10-6-7-11-26(35)28(25)34/h5,8-9,12-15,25,28,33H,6-7,10-11,16-17H2,1-3H3
InChIKeyQCDVEHRBVCXKFE-UHFFFAOYSA-N
XLogP5.29
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide 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-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(2,2-dimethylpropyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 69182491
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784
N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(2-methylpropyl)phenyl]methyl]formamide
CID 10813050
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(2,2,2-trifluoroethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574689
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide
CID 59102488
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-propoxyphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 59102464
3-cyclohexyl-N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-pyrimidin-2-ylphenyl]methyl]-N-methylpropanamide
CID 18663196
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethylaminomethyl)-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
CID 59917086
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2-propan-2-ylcyclopropyl)methyl]phenyl]benzenesulfonamide
CID 22103494
ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate
CID 69179977
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
2-[2-[[benzyl(methyl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22103582

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide (CID 20757773) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is [C-]#[N+]Cc1cc(CN2C(C)=NC3CCCCC(=O)C32)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is QCDVEHRBVCXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18-19(2)32-38-29(18)33-39(36,37)27-12-8-5-9-24(27)23-14-13-21(15-22(23)16-30-4)17-34-20(3)31-25-10-6-7-11-26(35)28(25)34/h5,8-9,12-15,25,28,33H,6-7,10-11,16-17H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 545.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(isocyanomethyl)-4-[(2-methyl-4-oxo-3a,5,6,7,8,8a-hexahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 20757773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).