N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

C46H57N7O9S2 — CID 159654114

IUPACN,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCN3CCCC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCO)n2)cc1
InChIInChI=1S/C25H32N4O4S.C21H25N3O5S/c1-32-23-9-5-21(6-10-23)19-29(20-22-7-11-24(33-2)12-8-22)34(30,31)25-13-16-28(26-25)18-17-27-14-3-4-15-27;1-28-19-7-3-17(4-8-19)15-24(16-18-5-9-20(29-2)10-6-18)30(26,27)21-11-12-23(22-21)13-14-25/h5-13,16H,3-4,14-15,17-20H2,1-2H3;3-12,25H,13-16H2,1-2H3
InChIKeyMRYNLFWIBUFGSD-UHFFFAOYSA-N
MW916.14 g/mol
LogP5.67
Rot. Bonds21

About N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (PubChem CID 159654114) has the molecular formula C46H57N7O9S2 and a molecular weight of 916.14 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
PubChem CID159654114
Molecular FormulaC46H57N7O9S2
Molecular Weight916.14 g/mol
Exact Mass915.37
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCN3CCCC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCO)n2)cc1
InChIInChI=1S/C25H32N4O4S.C21H25N3O5S/c1-32-23-9-5-21(6-10-23)19-29(20-22-7-11-24(33-2)12-8-22)34(30,31)25-13-16-28(26-25)18-17-27-14-3-4-15-27;1-28-19-7-3-17(4-8-19)15-24(16-18-5-9-20(29-2)10-6-18)30(26,27)21-11-12-23(22-21)13-14-25/h5-13,16H,3-4,14-15,17-20H2,1-2H3;3-12,25H,13-16H2,1-2H3
InChIKeyMRYNLFWIBUFGSD-UHFFFAOYSA-N
XLogP5.67
TPSA170.79 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.14
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939
N,N-bis[(4-methoxyphenyl)methyl]-1-[(2R)-2-methoxypropyl]pyrazole-3-sulfonamide
CID 171783920
1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 155166174
2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N,N,2-trimethylpropanamide
CID 137499468
N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
CID 158356364
1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide
CID 158630360
1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide;1-ethyl-5-formyl-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 161318080
sodium;N,N-bis[(4-methoxyphenyl)methyl]-1-(2-methyl-1-oxopropan-2-yl)pyrazole-3-sulfonamide;hydroxide
CID 165154248
5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
CID 158305964
1-tert-butyl-5-(3-hydroxyoxetan-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 154630922
N,N-bis[(4-methoxyphenyl)methyl]-1-oxo-1-pyrrolidin-1-ylpropane-2-sulfonamide
CID 122701248
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide (CID 159654114) is N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCN3CCCC3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(CCO)n2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
The InChIKey is MRYNLFWIBUFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.C21H25N3O5S/c1-32-23-9-5-21(6-10-23)19-29(20-22-7-11-24(33-2)12-8-22)34(30,31)25-13-16-28(26-25)18-17-27-14-3-4-15-27;1-28-19-7-3-17(4-8-19)15-24(16-18-5-9-20(29-2)10-6-18)30(26,27)21-11-12-23(22-21)13-14-25/h5-13,16H,3-4,14-15,17-20H2,1-2H3;3-12,25H,13-16H2,1-2H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide has a molecular weight of 916.14 g/mol, XLogP of 5.67, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 159654114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).