(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

C22H24ClNO4S — CID 46809179

IUPAC(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H24ClNO4S/c23-20-7-4-16(5-8-20)15-28-22(25)18-10-12-24(13-11-18)29(26,27)21-9-6-17-2-1-3-19(17)14-21/h4-9,14,18H,1-3,10-13,15H2
InChIKeyRJVVQFLNGJLZQV-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.97
Rot. Bonds5

About (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 46809179) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
PubChem CID46809179
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Name(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H24ClNO4S/c23-20-7-4-16(5-8-20)15-28-22(25)18-10-12-24(13-11-18)29(26,27)21-9-6-17-2-1-3-19(17)14-21/h4-9,14,18H,1-3,10-13,15H2
InChIKeyRJVVQFLNGJLZQV-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
2-chloroprop-2-enyl 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55459134
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55362109
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370
3-[(4-chlorophenyl)methoxy]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azetidine
CID 53008544
N-(2-aminoethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 119385439
(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 18274396
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809002
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (CID 46809179) is (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is O=C(OCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is RJVVQFLNGJLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c23-20-7-4-16(5-8-20)15-28-22(25)18-10-12-24(13-11-18)29(26,27)21-9-6-17-2-1-3-19(17)14-21/h4-9,14,18H,1-3,10-13,15H2.
What are the key properties of (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 433.96 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 46809179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).