4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid

C34H32Cl2N4O5S — CID 118010366

IUPAC4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2nn(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)c(-c4ccccc4Cl)cc23)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C34H32Cl2N4O5S/c1-22-7-13-26(14-8-22)46(43,44)40-32-20-31(36)28(27-5-3-4-6-30(27)35)19-29(32)33(37-40)39(21-23-9-11-25(45-2)12-10-23)24-15-17-38(18-16-24)34(41)42/h3-14,19-20,24H,15-18,21H2,1-2H3,(H,41,42)
InChIKeyYMUZQLKTLKLSTH-UHFFFAOYSA-N
MW679.63 g/mol
LogP7.71
Rot. Bonds8

About 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid

4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid (PubChem CID 118010366) has the molecular formula C34H32Cl2N4O5S and a molecular weight of 679.63 g/mol. Its IUPAC name is 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid
PubChem CID118010366
Molecular FormulaC34H32Cl2N4O5S
Molecular Weight679.63 g/mol
Exact Mass678.15
IUPAC Name4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN(c2nn(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)c(-c4ccccc4Cl)cc23)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C34H32Cl2N4O5S/c1-22-7-13-26(14-8-22)46(43,44)40-32-20-31(36)28(27-5-3-4-6-30(27)35)19-29(32)33(37-40)39(21-23-9-11-25(45-2)12-10-23)24-15-17-38(18-16-24)34(41)42/h3-14,19-20,24H,15-18,21H2,1-2H3,(H,41,42)
InChIKeyYMUZQLKTLKLSTH-UHFFFAOYSA-N
XLogP7.71
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26378756
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-benzyl-1-(4-methoxyphenyl)sulfonyl-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
CID 2912099
10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177776
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108058
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8760904
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 60601234
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid (CID 118010366) is 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid is COc1ccc(CN(c2nn(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)c(-c4ccccc4Cl)cc23)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is YMUZQLKTLKLSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O5S/c1-22-7-13-26(14-8-22)46(43,44)40-32-20-31(36)28(27-5-3-4-6-30(27)35)19-29(32)33(37-40)39(21-23-9-11-25(45-2)12-10-23)24-15-17-38(18-16-24)34(41)42/h3-14,19-20,24H,15-18,21H2,1-2H3,(H,41,42).
What are the key properties of 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid?
4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 679.63 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindazol-3-yl]-[(4-methoxyphenyl)methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118010366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).