N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide

C23H20Cl2N4O5S — CID 58268125

IUPACN-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2OCCN3C(=O)CN)ccc1Cl
InChIInChI=1S/C23H20Cl2N4O5S/c1-13-9-15(5-6-17(13)25)35(32,33)28-18-10-14(24)12-27-21(18)22(31)16-3-2-4-19-23(16)34-8-7-29(19)20(30)11-26/h2-6,9-10,12,28H,7-8,11,26H2,1H3
InChIKeyZLDKSZKSSJSWHW-UHFFFAOYSA-N
MW535.41 g/mol
LogP3.41
Rot. Bonds6

About N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide

N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide (PubChem CID 58268125) has the molecular formula C23H20Cl2N4O5S and a molecular weight of 535.41 g/mol. Its IUPAC name is N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
PubChem CID58268125
Molecular FormulaC23H20Cl2N4O5S
Molecular Weight535.41 g/mol
Exact Mass534.05
IUPAC NameN-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2OCCN3C(=O)CN)ccc1Cl
InChIInChI=1S/C23H20Cl2N4O5S/c1-13-9-15(5-6-17(13)25)35(32,33)28-18-10-14(24)12-27-21(18)22(31)16-3-2-4-19-23(16)34-8-7-29(19)20(30)11-26/h2-6,9-10,12,28H,7-8,11,26H2,1H3
InChIKeyZLDKSZKSSJSWHW-UHFFFAOYSA-N
XLogP3.41
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-aminobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
CID 58268290
2-[5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]pyridine-2-carbonyl]-3-fluorobenzoic acid
CID 58268135
N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]-N-methyl-N-pyridin-3-ylpyridine-2-carboxamide;4-chloro-N-[5-chloro-2-[(2R)-2-methylpiperidine-1-carbonyl]-3-pyridinyl]-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;N-[5-chloro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 159823048
4-chloro-N-[5-chloro-2-[2-(1,3-oxazol-2-yl)benzoyl]-3-pyridinyl]-3-methylbenzenesulfonamide
CID 58268348
4-chloro-N-[5-chloro-2-(8-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carboxylic acid;8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
CID 160606909
4-chloro-N-[2-(2-chlorobenzoyl)-5-methyl-3-pyridinyl]-3-methylbenzenesulfonamide
CID 58268260
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148
4-chloro-N-[5-chloro-2-(2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carbonyl)phenyl]-3-methylbenzenesulfonamide
CID 59485413
N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 126760966
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
methyl 1-[5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]pyridine-2-carbonyl]piperidine-2-carboxylate
CID 58268147

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide (CID 58268125) is N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc3c2OCCN3C(=O)CN)ccc1Cl.
What is the InChIKey of N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide?
The InChIKey is ZLDKSZKSSJSWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5S/c1-13-9-15(5-6-17(13)25)35(32,33)28-18-10-14(24)12-27-21(18)22(31)16-3-2-4-19-23(16)34-8-7-29(19)20(30)11-26/h2-6,9-10,12,28H,7-8,11,26H2,1H3.
What are the key properties of N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide?
N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide has a molecular weight of 535.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-aminoacetyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide is sourced from PubChem (CID 58268125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).