5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine

C30H40ClN5O5S2 — CID 90116178

IUPAC5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
SMILESCCS(=O)(=O)N1CCC(c2c(C)cc(-c3ncc(Cl)c(-c4ccccc4S(=O)(=O)C(C)C)n3)c3c2CC(C)O3)CC1.NN
InChIInChI=1S/C30H36ClN3O5S2.H4N2/c1-6-40(35,36)34-13-11-21(12-14-34)27-19(4)15-24(29-23(27)16-20(5)39-29)30-32-17-25(31)28(33-30)22-9-7-8-10-26(22)41(37,38)18(2)3;1-2/h7-10,15,17-18,20-21H,6,11-14,16H2,1-5H3;1-2H2
InChIKeyNILBTCOBARAHKZ-UHFFFAOYSA-N
MW650.27 g/mol
LogP4.63
Rot. Bonds7

About 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine

5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine (PubChem CID 90116178) has the molecular formula C30H40ClN5O5S2 and a molecular weight of 650.27 g/mol. Its IUPAC name is 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine.

Molecular Properties

Compound Name5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
PubChem CID90116178
Molecular FormulaC30H40ClN5O5S2
Molecular Weight650.27 g/mol
Exact Mass649.22
IUPAC Name5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
SMILESCCS(=O)(=O)N1CCC(c2c(C)cc(-c3ncc(Cl)c(-c4ccccc4S(=O)(=O)C(C)C)n3)c3c2CC(C)O3)CC1.NN
InChIInChI=1S/C30H36ClN3O5S2.H4N2/c1-6-40(35,36)34-13-11-21(12-14-34)27-19(4)15-24(29-23(27)16-20(5)39-29)30-32-17-25(31)28(33-30)22-9-7-8-10-26(22)41(37,38)18(2)3;1-2/h7-10,15,17-18,20-21H,6,11-14,16H2,1-5H3;1-2H2
InChIKeyNILBTCOBARAHKZ-UHFFFAOYSA-N
XLogP4.63
TPSA158.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.27
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The IUPAC name of 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine (CID 90116178) is 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine.
What is the SMILES notation for 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The canonical SMILES for 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine is CCS(=O)(=O)N1CCC(c2c(C)cc(-c3ncc(Cl)c(-c4ccccc4S(=O)(=O)C(C)C)n3)c3c2CC(C)O3)CC1.NN.
What is the InChIKey of 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The InChIKey is NILBTCOBARAHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S2.H4N2/c1-6-40(35,36)34-13-11-21(12-14-34)27-19(4)15-24(29-23(27)16-20(5)39-29)30-32-17-25(31)28(33-30)22-9-7-8-10-26(22)41(37,38)18(2)3;1-2/h7-10,15,17-18,20-21H,6,11-14,16H2,1-5H3;1-2H2.
What are the key properties of 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine has a molecular weight of 650.27 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine is sourced from PubChem (CID 90116178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).