N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide

C26H28ClN5O5S — CID 68982627

IUPACN-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide
SMILESCC(C)/N=C/[C@@H](C)COc1cc(S(C)(=O)=O)ccc1C(=O)Nc1cccnc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H28ClN5O5S/c1-16(2)29-13-17(3)15-37-22-12-19(38(4,35)36)8-9-20(22)25(33)31-21-6-5-11-28-24(21)26(34)32-23-10-7-18(27)14-30-23/h5-14,16-17H,15H2,1-4H3,(H,31,33)(H,30,32,34)/b29-13+/t17-/m1/s1
InChIKeyMTTNTFMBENTLDU-KFTQWTFOSA-N
MW558.06 g/mol
LogP4.53
Rot. Bonds10

About N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide

N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide (PubChem CID 68982627) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide
PubChem CID68982627
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide
SMILESCC(C)/N=C/[C@@H](C)COc1cc(S(C)(=O)=O)ccc1C(=O)Nc1cccnc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H28ClN5O5S/c1-16(2)29-13-17(3)15-37-22-12-19(38(4,35)36)8-9-20(22)25(33)31-21-6-5-11-28-24(21)26(34)32-23-10-7-18(27)14-30-23/h5-14,16-17H,15H2,1-4H3,(H,31,33)(H,30,32,34)/b29-13+/t17-/m1/s1
InChIKeyMTTNTFMBENTLDU-KFTQWTFOSA-N
XLogP4.53
TPSA139.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide (CID 68982627) is N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide is CC(C)/N=C/[C@@H](C)COc1cc(S(C)(=O)=O)ccc1C(=O)Nc1cccnc1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide?
The InChIKey is MTTNTFMBENTLDU-KFTQWTFOSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-16(2)29-13-17(3)15-37-22-12-19(38(4,35)36)8-9-20(22)25(33)31-21-6-5-11-28-24(21)26(34)32-23-10-7-18(27)14-30-23/h5-14,16-17H,15H2,1-4H3,(H,31,33)(H,30,32,34)/b29-13+/t17-/m1/s1.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide?
N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide has a molecular weight of 558.06 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 68982627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).