ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C19H26ClN3O5S — CID 98670288

IUPACethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C19H26ClN3O5S/c1-2-28-19(25)22-12-10-21(11-13-22)18(24)15-4-3-9-23(14-15)29(26,27)17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
InChIKeyRIIDCRVWVZUQIQ-OAHLLOKOSA-N
MW443.95 g/mol
LogP2.04
Rot. Bonds4

About ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 98670288) has the molecular formula C19H26ClN3O5S and a molecular weight of 443.95 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID98670288
Molecular FormulaC19H26ClN3O5S
Molecular Weight443.95 g/mol
Exact Mass443.13
IUPAC Nameethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C19H26ClN3O5S/c1-2-28-19(25)22-12-10-21(11-13-22)18(24)15-4-3-9-23(14-15)29(26,27)17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
InChIKeyRIIDCRVWVZUQIQ-OAHLLOKOSA-N
XLogP2.04
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55509949
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 98670288) is ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is RIIDCRVWVZUQIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26ClN3O5S/c1-2-28-19(25)22-12-10-21(11-13-22)18(24)15-4-3-9-23(14-15)29(26,27)17-7-5-16(20)6-8-17/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 443.95 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 98670288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).