[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone

C31H30ClN3O3S — CID 147525589

IUPAC[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCN(CC2CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H30ClN3O3S/c32-27-18-23(21-39(37,38)29-10-4-8-25-9-5-15-33-30(25)29)13-14-26(27)31(36)35-17-16-34(19-22-11-12-22)20-28(35)24-6-2-1-3-7-24/h1-10,13-15,18,22,28H,11-12,16-17,19-21H2/t28-/m1/s1
InChIKeyFMAJMWORASWMDX-MUUNZHRXSA-N
MW560.12 g/mol
LogP5.77
Rot. Bonds7

About [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone

[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone (PubChem CID 147525589) has the molecular formula C31H30ClN3O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone
PubChem CID147525589
Molecular FormulaC31H30ClN3O3S
Molecular Weight560.12 g/mol
Exact Mass559.17
IUPAC Name[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCN(CC2CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H30ClN3O3S/c32-27-18-23(21-39(37,38)29-10-4-8-25-9-5-15-33-30(25)29)13-14-26(27)31(36)35-17-16-34(19-22-11-12-22)20-28(35)24-6-2-1-3-7-24/h1-10,13-15,18,22,28H,11-12,16-17,19-21H2/t28-/m1/s1
InChIKeyFMAJMWORASWMDX-MUUNZHRXSA-N
XLogP5.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.12
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone with MolForge

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Related Compounds

N-[3-chloro-4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57411636
8-[[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]quinoline
CID 162034784
N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410817
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
8-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylquinoline
CID 20930309
2-phenyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 174899545
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 148521070
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone (CID 147525589) is [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCN(CC2CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone?
The InChIKey is FMAJMWORASWMDX-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30ClN3O3S/c32-27-18-23(21-39(37,38)29-10-4-8-25-9-5-15-33-30(25)29)13-14-26(27)31(36)35-17-16-34(19-22-11-12-22)20-28(35)24-6-2-1-3-7-24/h1-10,13-15,18,22,28H,11-12,16-17,19-21H2/t28-/m1/s1.
What are the key properties of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone?
[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone has a molecular weight of 560.12 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-(cyclopropylmethyl)-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 147525589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).