1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one

C24H35ClN2O4S — CID 147445686

IUPAC1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
SMILESCc1c(CC(=O)CCS(C)(=O)=O)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C24H35ClN2O4S/c1-17-15-26(9-10-27(17)24(29)19-6-4-5-7-19)16-21-13-22(25)12-20(18(21)2)14-23(28)8-11-32(3,30)31/h12-13,17,19H,4-11,14-16H2,1-3H3/t17-/m0/s1
InChIKeyDXBQURDKBWVHBV-KRWDZBQOSA-N
MW483.07 g/mol
LogP3.42
Rot. Bonds8

About 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one

1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one (PubChem CID 147445686) has the molecular formula C24H35ClN2O4S and a molecular weight of 483.07 g/mol. Its IUPAC name is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
PubChem CID147445686
Molecular FormulaC24H35ClN2O4S
Molecular Weight483.07 g/mol
Exact Mass482.20
IUPAC Name1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
SMILESCc1c(CC(=O)CCS(C)(=O)=O)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C24H35ClN2O4S/c1-17-15-26(9-10-27(17)24(29)19-6-4-5-7-19)16-21-13-22(25)12-20(18(21)2)14-23(28)8-11-32(3,30)31/h12-13,17,19H,4-11,14-16H2,1-3H3/t17-/m0/s1
InChIKeyDXBQURDKBWVHBV-KRWDZBQOSA-N
XLogP3.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.07
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one
CID 158618982
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
CID 159090548
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
2-[5-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]methyl]-1,3,4-oxadiazol-2-yl]acetonitrile
CID 158275395
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
CID 161150051
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
2-[5-chloro-3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 160514851
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one?
The IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one (CID 147445686) is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one.
What is the SMILES notation for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one?
The canonical SMILES for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one is Cc1c(CC(=O)CCS(C)(=O)=O)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one?
The InChIKey is DXBQURDKBWVHBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35ClN2O4S/c1-17-15-26(9-10-27(17)24(29)19-6-4-5-7-19)16-21-13-22(25)12-20(18(21)2)14-23(28)8-11-32(3,30)31/h12-13,17,19H,4-11,14-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one?
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one has a molecular weight of 483.07 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one is sourced from PubChem (CID 147445686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).