(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

C26H35ClN4O3S — CID 10481752

IUPAC(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H35ClN4O3S/c1-19-17-31(16-15-30(19)18-20-7-9-21(10-8-20)35(3,33)34)26(2)11-13-29(14-12-26)25(32)24-22(27)5-4-6-23(24)28/h4-10,19H,11-18,28H2,1-3H3/t19-/m0/s1
InChIKeyOCNHBKXWPPYQEQ-IBGZPJMESA-N
MW519.11 g/mol
LogP3.53
Rot. Bonds5

About (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10481752) has the molecular formula C26H35ClN4O3S and a molecular weight of 519.11 g/mol. Its IUPAC name is (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID10481752
Molecular FormulaC26H35ClN4O3S
Molecular Weight519.11 g/mol
Exact Mass518.21
IUPAC Name(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESC[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H35ClN4O3S/c1-19-17-31(16-15-30(19)18-20-7-9-21(10-8-20)35(3,33)34)26(2)11-13-29(14-12-26)25(32)24-22(27)5-4-6-23(24)28/h4-10,19H,11-18,28H2,1-3H3/t19-/m0/s1
InChIKeyOCNHBKXWPPYQEQ-IBGZPJMESA-N
XLogP3.53
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.11
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10119016
(2-amino-6-chlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 63658810
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
(2-amino-6-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504969
1-(2-amino-6-chlorobenzoyl)piperidine-4-carboxamide
CID 63660702
(3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 71192959
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
[4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 89085809
(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 21336262
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
4-(2-amino-6-chlorobenzoyl)piperazine-2,6-dione
CID 66083078
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10481752) is (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is OCNHBKXWPPYQEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35ClN4O3S/c1-19-17-31(16-15-30(19)18-20-7-9-21(10-8-20)35(3,33)34)26(2)11-13-29(14-12-26)25(32)24-22(27)5-4-6-23(24)28/h4-10,19H,11-18,28H2,1-3H3/t19-/m0/s1.
What are the key properties of (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 519.11 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10481752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).