4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide

C55H52ClN5O7S2 — CID 90900233

IUPAC4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccc2)c1.CC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H28N2O3S.C26H24ClN3O4S/c1-23(32)12-13-24-7-5-8-26(19-24)22-31(35(33,34)29-10-3-2-4-11-29)21-25-14-16-27(17-15-25)28-9-6-18-30-20-28;1-20(31)19-34-25-5-2-4-22(16-25)18-29(35(32,33)26-12-8-23(27)9-13-26)17-21-6-10-24(11-7-21)30-15-3-14-28-30/h2-11,14-20H,12-13,21-22H2,1H3;2-16H,17-19H2,1H3
InChIKeyOEJIZXOUNBWGBL-UHFFFAOYSA-N
MW994.64 g/mol
LogP10.55
Rot. Bonds20

About 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide

4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide (PubChem CID 90900233) has the molecular formula C55H52ClN5O7S2 and a molecular weight of 994.64 g/mol. Its IUPAC name is 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide
PubChem CID90900233
Molecular FormulaC55H52ClN5O7S2
Molecular Weight994.64 g/mol
Exact Mass993.30
IUPAC Name4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide
SMILESCC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccc2)c1.CC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H28N2O3S.C26H24ClN3O4S/c1-23(32)12-13-24-7-5-8-26(19-24)22-31(35(33,34)29-10-3-2-4-11-29)21-25-14-16-27(17-15-25)28-9-6-18-30-20-28;1-20(31)19-34-25-5-2-4-22(16-25)18-29(35(32,33)26-12-8-23(27)9-13-26)17-21-6-10-24(11-7-21)30-15-3-14-28-30/h2-11,14-20H,12-13,21-22H2,1H3;2-16H,17-19H2,1H3
InChIKeyOEJIZXOUNBWGBL-UHFFFAOYSA-N
XLogP10.55
TPSA148.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.64
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide with MolForge

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Related Compounds

(3-{[(4-Chloro-benzenesulfonyl)-(4-pyrazol-1-yl-benzyl)-amino]-methyl}-phenoxy)-acetic acid tert-butyl ester
CID 53952039
2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 57940797
N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide
CID 57940822
N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-sulfonamide
CID 57940823
4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 57940825
4-chloro-N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
CID 90699384
4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]benzenesulfonamide;N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-sulfonamide
CID 90879394
N-[3-(3,5-dichlorophenyl)propyl]-N-(7-oxooctyl)methanesulfonamide;N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide
CID 91197520
4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridine-3-sulfonamide
CID 91274111

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide (CID 90900233) is 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide is CC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccc2)c1.CC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is OEJIZXOUNBWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S.C26H24ClN3O4S/c1-23(32)12-13-24-7-5-8-26(19-24)22-31(35(33,34)29-10-3-2-4-11-29)21-25-14-16-27(17-15-25)28-9-6-18-30-20-28;1-20(31)19-34-25-5-2-4-22(16-25)18-29(35(32,33)26-12-8-23(27)9-13-26)17-21-6-10-24(11-7-21)30-15-3-14-28-30/h2-11,14-20H,12-13,21-22H2,1H3;2-16H,17-19H2,1H3.
What are the key properties of 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide?
4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 994.64 g/mol, XLogP of 10.55, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide;N-[[3-(3-oxobutyl)phenyl]methyl]-N-[(4-pyridin-3-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 90900233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).