4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

C29H31Cl3N2O4S — CID 166345576

IUPAC4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CCC(COc3cc(Cl)cc(Cl)c3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H31Cl3N2O4S/c1-20-13-21(2)15-26(14-20)34(39(36,37)28-5-3-23(30)4-6-28)12-9-29(35)33-10-7-22(8-11-33)19-38-27-17-24(31)16-25(32)18-27/h3-6,13-18,22H,7-12,19H2,1-2H3
InChIKeyXICSWMVFAJMQBF-UHFFFAOYSA-N
MW610.00 g/mol
LogP7.17
Rot. Bonds9

About 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide

4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide (PubChem CID 166345576) has the molecular formula C29H31Cl3N2O4S and a molecular weight of 610.00 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
PubChem CID166345576
Molecular FormulaC29H31Cl3N2O4S
Molecular Weight610.00 g/mol
Exact Mass608.11
IUPAC Name4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CCC(=O)N2CCC(COc3cc(Cl)cc(Cl)c3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H31Cl3N2O4S/c1-20-13-21(2)15-26(14-20)34(39(36,37)28-5-3-23(30)4-6-28)12-9-29(35)33-10-7-22(8-11-33)19-38-27-17-24(31)16-25(32)18-27/h3-6,13-18,22H,7-12,19H2,1-2H3
InChIKeyXICSWMVFAJMQBF-UHFFFAOYSA-N
XLogP7.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.00
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-[3-[(4-chloroanilino)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166347782
1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 119801029
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
N-(3,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142346
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
4-bromo-N-[3-[4-(4-chloro-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 167932324
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
CID 120593194
(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2087123
2-(4-chlorophenyl)-1-[4-[(4-hydroxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 71060557
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide (CID 166345576) is 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is Cc1cc(C)cc(N(CCC(=O)N2CCC(COc3cc(Cl)cc(Cl)c3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
The InChIKey is XICSWMVFAJMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O4S/c1-20-13-21(2)15-26(14-20)34(39(36,37)28-5-3-23(30)4-6-28)12-9-29(35)33-10-7-22(8-11-33)19-38-27-17-24(31)16-25(32)18-27/h3-6,13-18,22H,7-12,19H2,1-2H3.
What are the key properties of 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide?
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide has a molecular weight of 610.00 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 166345576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).