1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea

C50H51Cl3N8O7S2 — CID 123629786

IUPAC1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3cc(COc4ccc(S(=O)(=O)N5CCC(N(C(=O)Nc6ccccc6Cl)c6cccc(C)n6)CC5)cc4Cl)ccc3Cl)c3ccccn3)CC2)cc1
InChIInChI=1S/C50H51Cl3N8O7S2/c1-3-35-14-17-39(18-15-35)69(64,65)58-27-22-37(23-28-58)60(47-12-6-7-26-54-47)50(63)57-45-31-36(16-20-42(45)52)33-68-46-21-19-40(32-43(46)53)70(66,67)59-29-24-38(25-30-59)61(48-13-8-9-34(2)55-48)49(62)56-44-11-5-4-10-41(44)51/h4-21,26,31-32,37-38H,3,22-25,27-30,33H2,1-2H3,(H,56,62)(H,57,63)
InChIKeyALXHAUZUJBVUNQ-UHFFFAOYSA-N
MW1046.50 g/mol
LogP10.67
Rot. Bonds14

About 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea

1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea (PubChem CID 123629786) has the molecular formula C50H51Cl3N8O7S2 and a molecular weight of 1046.50 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
PubChem CID123629786
Molecular FormulaC50H51Cl3N8O7S2
Molecular Weight1046.50 g/mol
Exact Mass1044.24
IUPAC Name1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3cc(COc4ccc(S(=O)(=O)N5CCC(N(C(=O)Nc6ccccc6Cl)c6cccc(C)n6)CC5)cc4Cl)ccc3Cl)c3ccccn3)CC2)cc1
InChIInChI=1S/C50H51Cl3N8O7S2/c1-3-35-14-17-39(18-15-35)69(64,65)58-27-22-37(23-28-58)60(47-12-6-7-26-54-47)50(63)57-45-31-36(16-20-42(45)52)33-68-46-21-19-40(32-43(46)53)70(66,67)59-29-24-38(25-30-59)61(48-13-8-9-34(2)55-48)49(62)56-44-11-5-4-10-41(44)51/h4-21,26,31-32,37-38H,3,22-25,27-30,33H2,1-2H3,(H,56,62)(H,57,63)
InChIKeyALXHAUZUJBVUNQ-UHFFFAOYSA-N
XLogP10.67
TPSA174.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.50
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea with MolForge

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Related Compounds

3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea
CID 86273593
1-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea
CID 86273592
2-chloro-N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 86274074
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-N-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 86273835
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 126364089
N-(2-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1092875
2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
CID 144728770
N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126395278
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylpyridine-2-carboxamide
CID 30748290
2-(2,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559998
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573
N-(2-bromophenyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4304721

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea (CID 123629786) is 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea is CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)Nc3cc(COc4ccc(S(=O)(=O)N5CCC(N(C(=O)Nc6ccccc6Cl)c6cccc(C)n6)CC5)cc4Cl)ccc3Cl)c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea?
The InChIKey is ALXHAUZUJBVUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51Cl3N8O7S2/c1-3-35-14-17-39(18-15-35)69(64,65)58-27-22-37(23-28-58)60(47-12-6-7-26-54-47)50(63)57-45-31-36(16-20-42(45)52)33-68-46-21-19-40(32-43(46)53)70(66,67)59-29-24-38(25-30-59)61(48-13-8-9-34(2)55-48)49(62)56-44-11-5-4-10-41(44)51/h4-21,26,31-32,37-38H,3,22-25,27-30,33H2,1-2H3,(H,56,62)(H,57,63).
What are the key properties of 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea?
1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea has a molecular weight of 1046.50 g/mol, XLogP of 10.67, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4-[[4-chloro-3-[[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-pyridin-2-ylcarbamoyl]amino]phenyl]methoxy]phenyl]sulfonylpiperidin-4-yl]-3-(2-chlorophenyl)-1-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 123629786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).