2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide

C21H31Cl2N3O4S — CID 55724763

IUPAC2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCC1CCN(CCCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1
InChIInChI=1S/C21H31Cl2N3O4S/c1-16-4-8-25(9-5-16)7-3-2-6-24-21(27)17-14-20(19(23)15-18(17)22)31(28,29)26-10-12-30-13-11-26/h14-16H,2-13H2,1H3,(H,24,27)
InChIKeyRCDFEHJVNQHHRH-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.26
Rot. Bonds8

About 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide

2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 55724763) has the molecular formula C21H31Cl2N3O4S and a molecular weight of 492.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide
PubChem CID55724763
Molecular FormulaC21H31Cl2N3O4S
Molecular Weight492.47 g/mol
Exact Mass491.14
IUPAC Name2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCC1CCN(CCCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1
InChIInChI=1S/C21H31Cl2N3O4S/c1-16-4-8-25(9-5-16)7-3-2-6-24-21(27)17-14-20(19(23)15-18(17)22)31(28,29)26-10-12-30-13-11-26/h14-16H,2-13H2,1H3,(H,24,27)
InChIKeyRCDFEHJVNQHHRH-UHFFFAOYSA-N
XLogP3.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-morpholin-4-ylsulfonyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 154747662
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-propan-2-ylbenzamide
CID 2994997
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 8884155
4-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 81226039
2,4-dichloro-N-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylbenzamide chloride
CID 53347329
2,4-dichloro-N-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 75394614
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 6471941
2,4-dichloro-N-cycloheptyl-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 55468764
2,4-dichloro-N-cyclohexyl-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2336712
4-[(4-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 92682310
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 40950079
2,4,5-trimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 100709827

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide (CID 55724763) is 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide is CC1CCN(CCCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1.
What is the InChIKey of 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is RCDFEHJVNQHHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O4S/c1-16-4-8-25(9-5-16)7-3-2-6-24-21(27)17-14-20(19(23)15-18(17)22)31(28,29)26-10-12-30-13-11-26/h14-16H,2-13H2,1H3,(H,24,27).
What are the key properties of 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide?
2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 492.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-(4-methylpiperidin-1-yl)butyl]-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55724763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).