(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide

C16H23Cl4N3O4S — CID 51965989

IUPAC(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H23Cl4N3O4S/c1-13(9-15(13,17)18)11(24)21-3-8-28(26,27)23-6-4-22(5-7-23)12(25)14(2)10-16(14,19)20/h3-10H2,1-2H3,(H,21,24)/t13-,14-/m0/s1
InChIKeyHQGGCSFTFHEFCZ-KBPBESRZSA-N
MW495.26 g/mol
LogP1.74
Rot. Bonds6

About (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 51965989) has the molecular formula C16H23Cl4N3O4S and a molecular weight of 495.26 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID51965989
Molecular FormulaC16H23Cl4N3O4S
Molecular Weight495.26 g/mol
Exact Mass493.02
IUPAC Name(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H23Cl4N3O4S/c1-13(9-15(13,17)18)11(24)21-3-8-28(26,27)23-6-4-22(5-7-23)12(25)14(2)10-16(14,19)20/h3-10H2,1-2H3,(H,21,24)/t13-,14-/m0/s1
InChIKeyHQGGCSFTFHEFCZ-KBPBESRZSA-N
XLogP1.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
N-(2-aminoethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 130652201
2,2-dichloro-1-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]cyclopropane-1-carboxamide
CID 42959803
2,2-dimethyl-N-(2-pyrrolidin-1-ylsulfonylethyl)propanamide
CID 110345330
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 28842887
2,2-dichloro-1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 46651331
(2,2-dichloro-1-methylcyclopropyl)-(4-hydroxypiperidin-1-yl)methanone
CID 110883903
(1S)-2,2-dichloro-1-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51868895
1-amino-N-(2-thiomorpholin-4-ylsulfonylethyl)cyclopentane-1-carboxamide
CID 119319776
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
(4-cyclopentylpiperazin-1-yl)-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 134020620
N-[2-(azepan-1-ylsulfonyl)ethyl]propanamide
CID 110345992

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide (CID 51965989) is (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide is C[C@@]1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is HQGGCSFTFHEFCZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23Cl4N3O4S/c1-13(9-15(13,17)18)11(24)21-3-8-28(26,27)23-6-4-22(5-7-23)12(25)14(2)10-16(14,19)20/h3-10H2,1-2H3,(H,21,24)/t13-,14-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 495.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[2-[4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 51965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).