N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide

C22H26Cl2N2O5S — CID 42582851

IUPACN-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESCCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H26Cl2N2O5S/c1-2-3-10-30-16-8-6-15(7-9-16)26-22(27)18-12-21(20(24)13-19(18)23)32(28,29)25-14-17-5-4-11-31-17/h6-9,12-13,17,25H,2-5,10-11,14H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyVLXBVYDWCFNRQT-KRWDZBQOSA-N
MW501.43 g/mol
LogP4.88
Rot. Bonds10

About N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide

N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 42582851) has the molecular formula C22H26Cl2N2O5S and a molecular weight of 501.43 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID42582851
Molecular FormulaC22H26Cl2N2O5S
Molecular Weight501.43 g/mol
Exact Mass500.09
IUPAC NameN-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESCCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C22H26Cl2N2O5S/c1-2-3-10-30-16-8-6-15(7-9-16)26-22(27)18-12-21(20(24)13-19(18)23)32(28,29)25-14-17-5-4-11-31-17/h6-9,12-13,17,25H,2-5,10-11,14H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyVLXBVYDWCFNRQT-KRWDZBQOSA-N
XLogP4.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147023
2-butoxy-5-chloro-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793368
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 25045002
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
2,5-dichloro-4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793346
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
2,4-dichloro-5-(cyclopentylsulfamoyl)-N-(4-methoxyphenyl)benzamide
CID 19257437
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide (CID 42582851) is N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide is CCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is VLXBVYDWCFNRQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26Cl2N2O5S/c1-2-3-10-30-16-8-6-15(7-9-16)26-22(27)18-12-21(20(24)13-19(18)23)32(28,29)25-14-17-5-4-11-31-17/h6-9,12-13,17,25H,2-5,10-11,14H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide?
N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 501.43 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 42582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).