3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

C27H29ClN6O4S2 — CID 87191395

IUPAC3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCC(NS(=O)(=O)C6CC6)CC5)c4)c3c2)c1
InChIInChI=1S/C27H29ClN6O4S2/c28-25-12-17(13-26(33-25)32-19-4-6-20(7-5-19)34-40(37,38)21-8-9-21)24-15-31-27-23(24)11-18(14-30-27)16-2-1-3-22(10-16)39(29,35)36/h1-3,10-15,19-21,34H,4-9H2,(H,30,31)(H,32,33)(H2,29,35,36)
InChIKeyFISVDKVKEBIVDV-UHFFFAOYSA-N
MW601.15 g/mol
LogP4.40
Rot. Bonds8

About 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 87191395) has the molecular formula C27H29ClN6O4S2 and a molecular weight of 601.15 g/mol. Its IUPAC name is 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
PubChem CID87191395
Molecular FormulaC27H29ClN6O4S2
Molecular Weight601.15 g/mol
Exact Mass600.14
IUPAC Name3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCC(NS(=O)(=O)C6CC6)CC5)c4)c3c2)c1
InChIInChI=1S/C27H29ClN6O4S2/c28-25-12-17(13-26(33-25)32-19-4-6-20(7-5-19)34-40(37,38)21-8-9-21)24-15-31-27-23(24)11-18(14-30-27)16-2-1-3-22(10-16)39(29,35)36/h1-3,10-15,19-21,34H,4-9H2,(H,30,31)(H,32,33)(H2,29,35,36)
InChIKeyFISVDKVKEBIVDV-UHFFFAOYSA-N
XLogP4.40
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.15
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (CID 87191395) is 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCC(NS(=O)(=O)C6CC6)CC5)c4)c3c2)c1.
What is the InChIKey of 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is FISVDKVKEBIVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4S2/c28-25-12-17(13-26(33-25)32-19-4-6-20(7-5-19)34-40(37,38)21-8-9-21)24-15-31-27-23(24)11-18(14-30-27)16-2-1-3-22(10-16)39(29,35)36/h1-3,10-15,19-21,34H,4-9H2,(H,30,31)(H,32,33)(H2,29,35,36).
What are the key properties of 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 601.15 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-6-[[4-(cyclopropylsulfonylamino)cyclohexyl]amino]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 87191395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).