N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide

C32H41N5O6S — CID 168731233

IUPACN-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cccc(CNC(=O)c4cc(C5CC5)nn4C)c3OC)cc2)CC1
InChIInChI=1S/C32H41N5O6S/c1-4-5-19-44(40,41)37-17-15-36(16-18-37)32(39)25-11-9-23(10-12-25)22-43-29-8-6-7-26(30(29)42-3)21-33-31(38)28-20-27(24-13-14-24)34-35(28)2/h6-12,20,24H,4-5,13-19,21-22H2,1-3H3,(H,33,38)
InChIKeyQXYNAOPCLRUXSW-UHFFFAOYSA-N
MW623.78 g/mol
LogP3.70
Rot. Bonds13

About N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide

N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide (PubChem CID 168731233) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
PubChem CID168731233
Molecular FormulaC32H41N5O6S
Molecular Weight623.78 g/mol
Exact Mass623.28
IUPAC NameN-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
SMILESCCCCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cccc(CNC(=O)c4cc(C5CC5)nn4C)c3OC)cc2)CC1
InChIInChI=1S/C32H41N5O6S/c1-4-5-19-44(40,41)37-17-15-36(16-18-37)32(39)25-11-9-23(10-12-25)22-43-29-8-6-7-26(30(29)42-3)21-33-31(38)28-20-27(24-13-14-24)34-35(28)2/h6-12,20,24H,4-5,13-19,21-22H2,1-3H3,(H,33,38)
InChIKeyQXYNAOPCLRUXSW-UHFFFAOYSA-N
XLogP3.70
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 168731239
3-cyclopropyl-N-[[2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 168731230
3-cyclopropyl-N-[[2-methoxy-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 170258643
3-cyclopropyl-1-ethyl-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 122587993
(1-butylsulfonylpiperidin-4-yl)-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 55766941
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
1-(4-butylsulfonylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 108569920
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
4-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109046451
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
N-[(2,3-dimethoxyphenyl)methyl]-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 46586870
(4-butylsulfonylpiperazin-1-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108569305

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide (CID 168731233) is N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide is CCCCS(=O)(=O)N1CCN(C(=O)c2ccc(COc3cccc(CNC(=O)c4cc(C5CC5)nn4C)c3OC)cc2)CC1.
What is the InChIKey of N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
The InChIKey is QXYNAOPCLRUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-4-5-19-44(40,41)37-17-15-36(16-18-37)32(39)25-11-9-23(10-12-25)22-43-29-8-6-7-26(30(29)42-3)21-33-31(38)28-20-27(24-13-14-24)34-35(28)2/h6-12,20,24H,4-5,13-19,21-22H2,1-3H3,(H,33,38).
What are the key properties of N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide?
N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide has a molecular weight of 623.78 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 168731233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).