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

C34H42N4O4S — CID 69182491

IUPACN-(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
SMILESCCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CC(C)(C)C)c1)C(=O)CCCC2
InChIInChI=1S/C34H42N4O4S/c1-7-12-31-35-28-14-9-10-15-29(39)32(28)38(31)21-24-17-18-26(25(19-24)20-34(4,5)6)27-13-8-11-16-30(27)43(40,41)37-33-22(2)23(3)36-42-33/h8,11,13,16-19,37H,7,9-10,12,14-15,20-21H2,1-6H3
InChIKeyXAXGGZSICFYOQZ-UHFFFAOYSA-N
MW602.80 g/mol
LogP7.45
Rot. Bonds9

About 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

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 (PubChem CID 69182491) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID69182491
Molecular FormulaC34H42N4O4S
Molecular Weight602.80 g/mol
Exact Mass602.29
IUPAC NameN-(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
SMILESCCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CC(C)(C)C)c1)C(=O)CCCC2
InChIInChI=1S/C34H42N4O4S/c1-7-12-31-35-28-14-9-10-15-29(39)32(28)38(31)21-24-17-18-26(25(19-24)20-34(4,5)6)27-13-8-11-16-30(27)43(40,41)37-33-22(2)23(3)36-42-33/h8,11,13,16-19,37H,7,9-10,12,14-15,20-21H2,1-6H3
InChIKeyXAXGGZSICFYOQZ-UHFFFAOYSA-N
XLogP7.45
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CC(C)(C)C)c1)C(=O)CCCC2.
What is the InChIKey of 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?
The InChIKey is XAXGGZSICFYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-7-12-31-35-28-14-9-10-15-29(39)32(28)38(31)21-24-17-18-26(25(19-24)20-34(4,5)6)27-13-8-11-16-30(27)43(40,41)37-33-22(2)23(3)36-42-33/h8,11,13,16-19,37H,7,9-10,12,14-15,20-21H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 602.80 g/mol, XLogP of 7.45, 9 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-(2,2-dimethylpropyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69182491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).