N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen

C30H34N4O4S — CID 159347294

IUPACN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(CN3CCOCC3)c2)cc1C(=O)NS(=O)(=O)c1ccccc1.[H][H]
InChIInChI=1S/C30H32N4O4S.H2/c1-22-8-6-9-23(2)27(22)21-34-29(30(35)32-39(36,37)26-12-4-3-5-13-26)19-28(31-34)25-11-7-10-24(18-25)20-33-14-16-38-17-15-33;/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,32,35);1H
InChIKeyLGWRJUOPQIWDSE-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.41
Rot. Bonds8

About N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen (PubChem CID 159347294) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
PubChem CID159347294
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
SMILESCc1cccc(C)c1Cn1nc(-c2cccc(CN3CCOCC3)c2)cc1C(=O)NS(=O)(=O)c1ccccc1.[H][H]
InChIInChI=1S/C30H32N4O4S.H2/c1-22-8-6-9-23(2)27(22)21-34-29(30(35)32-39(36,37)26-12-4-3-5-13-26)19-28(31-34)25-11-7-10-24(18-25)20-33-14-16-38-17-15-33;/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,32,35);1H
InChIKeyLGWRJUOPQIWDSE-UHFFFAOYSA-N
XLogP4.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
CID 121251118
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrazole-5-carboxamide
CID 121253143
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
N-[(6-methyl-2-pyridinyl)sulfonyl]-6-[3-(morpholin-4-ylmethyl)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 158505943
3-(morpholin-4-ylmethyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 28631315
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57392965
3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297
1-(2-methylphenyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 87008869
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(phenylsulfamoyl)benzamide
CID 55814511
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen (CID 159347294) is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen is Cc1cccc(C)c1Cn1nc(-c2cccc(CN3CCOCC3)c2)cc1C(=O)NS(=O)(=O)c1ccccc1.[H][H].
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen?
The InChIKey is LGWRJUOPQIWDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S.H2/c1-22-8-6-9-23(2)27(22)21-34-29(30(35)32-39(36,37)26-12-4-3-5-13-26)19-28(31-34)25-11-7-10-24(18-25)20-33-14-16-38-17-15-33;/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,32,35);1H.
What are the key properties of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen?
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen has a molecular weight of 546.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 159347294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).