(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide

C26H27Cl2N5O4S — CID 86764337

IUPAC(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
SMILESCc1ccc(C2CC(/C(=N\[C@H](C(N)=O)C(C)C)NS(=O)(=O)c3ccc(Cl)cc3)=NN2c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H27Cl2N5O4S/c1-15(2)24(25(29)34)30-26(32-38(35,36)20-11-7-18(28)8-12-20)21-14-22(23-13-4-16(3)37-23)33(31-21)19-9-5-17(27)6-10-19/h4-13,15,22,24H,14H2,1-3H3,(H2,29,34)(H,30,32)/t22?,24-/m0/s1
InChIKeyPGSDIENBQNONKW-GITCGBDTSA-N
MW576.51 g/mol
LogP5.09
Rot. Bonds8

About (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide

(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide (PubChem CID 86764337) has the molecular formula C26H27Cl2N5O4S and a molecular weight of 576.51 g/mol. Its IUPAC name is (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
PubChem CID86764337
Molecular FormulaC26H27Cl2N5O4S
Molecular Weight576.51 g/mol
Exact Mass575.12
IUPAC Name(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
SMILESCc1ccc(C2CC(/C(=N\[C@H](C(N)=O)C(C)C)NS(=O)(=O)c3ccc(Cl)cc3)=NN2c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H27Cl2N5O4S/c1-15(2)24(25(29)34)30-26(32-38(35,36)20-11-7-18(28)8-12-20)21-14-22(23-13-4-16(3)37-23)33(31-21)19-9-5-17(27)6-10-19/h4-13,15,22,24H,14H2,1-3H3,(H2,29,34)(H,30,32)/t22?,24-/m0/s1
InChIKeyPGSDIENBQNONKW-GITCGBDTSA-N
XLogP5.09
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764011
(2S)-2-[[[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764338
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
CID 86764336
(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
CID 118426257
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 123544776
N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
CID 123930196
3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 127041578
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
CID 123837474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide (CID 86764337) is (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide is Cc1ccc(C2CC(/C(=N\[C@H](C(N)=O)C(C)C)NS(=O)(=O)c3ccc(Cl)cc3)=NN2c2ccc(Cl)cc2)o1.
What is the InChIKey of (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The InChIKey is PGSDIENBQNONKW-GITCGBDTSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S/c1-15(2)24(25(29)34)30-26(32-38(35,36)20-11-7-18(28)8-12-20)21-14-22(23-13-4-16(3)37-23)33(31-21)19-9-5-17(27)6-10-19/h4-13,15,22,24H,14H2,1-3H3,(H2,29,34)(H,30,32)/t22?,24-/m0/s1.
What are the key properties of (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide has a molecular weight of 576.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 86764337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).