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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Related Compounds

3-[[2-(3-amino-2,2-dimethylpropoxy)-4-methylsulfonylbenzoyl]amino]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 142973761
N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
CID 68836303
N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
CID 68571419
3-[[6-[(2R)-3-amino-2-methylpropoxy]-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide
CID 87645239
2-chloro-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-5-methylsulfonylbenzamide
CID 55763392
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 21072729
N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 11475123
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268457
2-[[4-(N-carbamoyl-S-methylsulfonimidoyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 25268093
N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
CID 72687525
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268456

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).