5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide

C21H24Cl2N4O4S — CID 11848727

IUPAC5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H24Cl2N4O4S/c1-2-30-18-9-13(3-4-15(18)22)12-27-7-5-14(6-8-27)25-21-26-17-10-16(23)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyNNLTZOPMQZNSAI-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.26
Rot. Bonds7

About 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide

5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide (PubChem CID 11848727) has the molecular formula C21H24Cl2N4O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
PubChem CID11848727
Molecular FormulaC21H24Cl2N4O4S
Molecular Weight499.42 g/mol
Exact Mass498.09
IUPAC Name5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H24Cl2N4O4S/c1-2-30-18-9-13(3-4-15(18)22)12-27-7-5-14(6-8-27)25-21-26-17-10-16(23)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyNNLTZOPMQZNSAI-UHFFFAOYSA-N
XLogP4.26
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide with MolForge

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Related Compounds

6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 68703011
[2-chloro-6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-4-pyridinyl]methanol
CID 24855125
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
CID 24854967

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide (CID 11848727) is 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1Cl.
What is the InChIKey of 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is NNLTZOPMQZNSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4S/c1-2-30-18-9-13(3-4-15(18)22)12-27-7-5-14(6-8-27)25-21-26-17-10-16(23)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29).
What are the key properties of 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 499.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 11848727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).