[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate

C21H29ClF2N4O6S2 — CID 88858002

IUPAC[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
SMILES[H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)C(C)C)CC1COS(=O)(=O)C(C)C
InChIInChI=1S/C21H29ClF2N4O6S2/c1-13(2)35(30,31)27-5-6-28(18(11-27)12-34-36(32,33)14(3)4)19(10-25)20(22)21(29)26-17-8-15(23)7-16(24)9-17/h7-10,13-14,18,25H,5-6,11-12H2,1-4H3,(H,26,29)/b20-19-,25-10+
InChIKeyZENZFKRENVCAPL-PCCFXDHVSA-N
MW571.07 g/mol
LogP2.48
Rot. Bonds10

About [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate

[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate (PubChem CID 88858002) has the molecular formula C21H29ClF2N4O6S2 and a molecular weight of 571.07 g/mol. Its IUPAC name is [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate.

Molecular Properties

Compound Name[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
PubChem CID88858002
Molecular FormulaC21H29ClF2N4O6S2
Molecular Weight571.07 g/mol
Exact Mass570.12
IUPAC Name[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
SMILES[H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)C(C)C)CC1COS(=O)(=O)C(C)C
InChIInChI=1S/C21H29ClF2N4O6S2/c1-13(2)35(30,31)27-5-6-28(18(11-27)12-34-36(32,33)14(3)4)19(10-25)20(22)21(29)26-17-8-15(23)7-16(24)9-17/h7-10,13-14,18,25H,5-6,11-12H2,1-4H3,(H,26,29)/b20-19-,25-10+
InChIKeyZENZFKRENVCAPL-PCCFXDHVSA-N
XLogP2.48
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.07
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate?
The IUPAC name of [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate (CID 88858002) is [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate.
What is the SMILES notation for [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate?
The canonical SMILES for [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate is [H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)C(C)C)CC1COS(=O)(=O)C(C)C.
What is the InChIKey of [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate?
The InChIKey is ZENZFKRENVCAPL-PCCFXDHVSA-N. The full InChI is InChI=1S/C21H29ClF2N4O6S2/c1-13(2)35(30,31)27-5-6-28(18(11-27)12-34-36(32,33)14(3)4)19(10-25)20(22)21(29)26-17-8-15(23)7-16(24)9-17/h7-10,13-14,18,25H,5-6,11-12H2,1-4H3,(H,26,29)/b20-19-,25-10+.
What are the key properties of [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate?
[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate has a molecular weight of 571.07 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate is sourced from PubChem (CID 88858002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).