ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

C25H29ClN2O6S — CID 100799993

IUPACethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C25H29ClN2O6S/c1-3-34-24(30)25(12-13-25)18-4-6-19(7-5-18)27-23(29)17-10-14-28(15-11-17)35(31,32)20-8-9-22(33-2)21(26)16-20/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,29)
InChIKeyKARTVOITHZHBEI-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.98
Rot. Bonds8

About ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100799993) has the molecular formula C25H29ClN2O6S and a molecular weight of 521.04 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100799993
Molecular FormulaC25H29ClN2O6S
Molecular Weight521.04 g/mol
Exact Mass520.14
IUPAC Nameethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)CC3)cc2)CC1
InChIInChI=1S/C25H29ClN2O6S/c1-3-34-24(30)25(12-13-25)18-4-6-19(7-5-18)27-23(29)17-10-14-28(15-11-17)35(31,32)20-8-9-22(33-2)21(26)16-20/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,29)
InChIKeyKARTVOITHZHBEI-UHFFFAOYSA-N
XLogP3.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100799138
ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100800227
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 126363125
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 1072838
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 1243579
N-(3-chloro-4-methoxyphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 2992364
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43872812
N-(4-acetamidophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2941914
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100799993) is ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)CC3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KARTVOITHZHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6S/c1-3-34-24(30)25(12-13-25)18-4-6-19(7-5-18)27-23(29)17-10-14-28(15-11-17)35(31,32)20-8-9-22(33-2)21(26)16-20/h4-9,16-17H,3,10-15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 521.04 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100799993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).