4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide

C29H37Cl2N5O5S2 — CID 25024978

IUPAC4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H37Cl2N5O5S2/c1-42(37,38)35-15-11-28-26(21-35)29(33-36(28)14-3-13-34-16-18-41-19-17-34)23-5-10-27(31)22(20-23)4-2-12-32-43(39,40)25-8-6-24(30)7-9-25/h5-10,20,32H,2-4,11-19,21H2,1H3
InChIKeyVFBUANKHDPAIIY-UHFFFAOYSA-N
MW670.69 g/mol
LogP3.81
Rot. Bonds12

About 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide

4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide (PubChem CID 25024978) has the molecular formula C29H37Cl2N5O5S2 and a molecular weight of 670.69 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide
PubChem CID25024978
Molecular FormulaC29H37Cl2N5O5S2
Molecular Weight670.69 g/mol
Exact Mass669.16
IUPAC Name4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H37Cl2N5O5S2/c1-42(37,38)35-15-11-28-26(21-35)29(33-36(28)14-3-13-34-16-18-41-19-17-34)23-5-10-27(31)22(20-23)4-2-12-32-43(39,40)25-8-6-24(30)7-9-25/h5-10,20,32H,2-4,11-19,21H2,1H3
InChIKeyVFBUANKHDPAIIY-UHFFFAOYSA-N
XLogP3.81
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.69
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide (CID 25024978) is 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CCCNS(=O)(=O)c4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide?
The InChIKey is VFBUANKHDPAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N5O5S2/c1-42(37,38)35-15-11-28-26(21-35)29(33-36(28)14-3-13-34-16-18-41-19-17-34)23-5-10-27(31)22(20-23)4-2-12-32-43(39,40)25-8-6-24(30)7-9-25/h5-10,20,32H,2-4,11-19,21H2,1H3.
What are the key properties of 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide?
4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide has a molecular weight of 670.69 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 25024978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).