2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide

C20H31ClN4O3S — CID 54764696

IUPAC2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCC2)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-2-14-29(27,28)25-12-10-24(11-13-25)20(8-3-4-9-20)15-23-19(26)18-16(21)6-5-7-17(18)22/h5-7H,2-4,8-15,22H2,1H3,(H,23,26)
InChIKeyBEVJTLQAMFKBMN-UHFFFAOYSA-N
MW443.01 g/mol
LogP2.32
Rot. Bonds7

About 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide

2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide (PubChem CID 54764696) has the molecular formula C20H31ClN4O3S and a molecular weight of 443.01 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide
PubChem CID54764696
Molecular FormulaC20H31ClN4O3S
Molecular Weight443.01 g/mol
Exact Mass442.18
IUPAC Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCC2)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-2-14-29(27,28)25-12-10-24(11-13-25)20(8-3-4-9-20)15-23-19(26)18-16(21)6-5-7-17(18)22/h5-7H,2-4,8-15,22H2,1H3,(H,23,26)
InChIKeyBEVJTLQAMFKBMN-UHFFFAOYSA-N
XLogP2.32
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(35S)Acppb
CID 53321933
(2-Amino-6-chloro-phenyl)-(4-{4-[1-(4-methanesulfonyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidin-1-yl)-methanone
CID 484579
2-amino-6-chloro-N-((4-phenyl-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11454048
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764429
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764945
2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
CID 58561955
2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
CID 71719908
2-amino-6-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897542
2-amino-6-chloro-N-[[1-[4-(2-methylpropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897772
2-amino-6-chloro-N-[[1-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897992
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117898180
N-(2-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}phenyl)-N-methylmethanesulfonamide
CID 1019162

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide (CID 54764696) is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCC2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
The InChIKey is BEVJTLQAMFKBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3S/c1-2-14-29(27,28)25-12-10-24(11-13-25)20(8-3-4-9-20)15-23-19(26)18-16(21)6-5-7-17(18)22/h5-7H,2-4,8-15,22H2,1H3,(H,23,26).
What are the key properties of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide?
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide has a molecular weight of 443.01 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide is sourced from PubChem (CID 54764696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).