(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate

C29H22Cl4N4O7S2 — CID 146291614

IUPAC(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)OC(=O)N(C/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl4N4O7S2/c30-21-5-9-24(10-6-21)45(40,41)35-28(38)44-29(39)37(46(42,43)25-11-7-22(31)8-12-25)14-13-18-1-2-19-16-34-36(27(18)19)17-20-3-4-23(32)15-26(20)33/h3-13,15-16H,1-2,14,17H2,(H,35,38)/b18-13+
InChIKeyDXYYYTRUMBSVGX-QGOAFFKASA-N
MW744.46 g/mol
LogP6.80
Rot. Bonds8

About (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate

(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate (PubChem CID 146291614) has the molecular formula C29H22Cl4N4O7S2 and a molecular weight of 744.46 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate
PubChem CID146291614
Molecular FormulaC29H22Cl4N4O7S2
Molecular Weight744.46 g/mol
Exact Mass741.97
IUPAC Name(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)OC(=O)N(C/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H22Cl4N4O7S2/c30-21-5-9-24(10-6-21)45(40,41)35-28(38)44-29(39)37(46(42,43)25-11-7-22(31)8-12-25)14-13-18-1-2-19-16-34-36(27(18)19)17-20-3-4-23(32)15-26(20)33/h3-13,15-16H,1-2,14,17H2,(H,35,38)/b18-13+
InChIKeyDXYYYTRUMBSVGX-QGOAFFKASA-N
XLogP6.80
TPSA144.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate?
The IUPAC name of (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate (CID 146291614) is (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate?
The canonical SMILES for (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate is O=C(NS(=O)(=O)c1ccc(Cl)cc1)OC(=O)N(C/C=C1\CCc2cnn(Cc3ccc(Cl)cc3Cl)c21)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate?
The InChIKey is DXYYYTRUMBSVGX-QGOAFFKASA-N. The full InChI is InChI=1S/C29H22Cl4N4O7S2/c30-21-5-9-24(10-6-21)45(40,41)35-28(38)44-29(39)37(46(42,43)25-11-7-22(31)8-12-25)14-13-18-1-2-19-16-34-36(27(18)19)17-20-3-4-23(32)15-26(20)33/h3-13,15-16H,1-2,14,17H2,(H,35,38)/b18-13+.
What are the key properties of (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate?
(4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate has a molecular weight of 744.46 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonylcarbamoyl N-(4-chlorophenyl)sulfonyl-N-[(2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]ethyl]carbamate is sourced from PubChem (CID 146291614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).