(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H24ClF2N5O6S — CID 118180856

IUPAC(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OCc3ccccc3Cl)ccc2O1
InChIInChI=1S/C24H24ClF2N5O6S/c1-14-22(12-31(30-14)23(26)27)39(35,36)32-11-18(10-28-15(2)33)38-21-8-7-17(9-20(21)32)29-24(34)37-13-16-5-3-4-6-19(16)25/h3-9,12,18,23H,10-11,13H2,1-2H3,(H,28,33)(H,29,34)/t18-/m0/s1
InChIKeyHOINLWFSERKTGB-SFHVURJKSA-N
MW584.00 g/mol
LogP4.08
Rot. Bonds8

About (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180856) has the molecular formula C24H24ClF2N5O6S and a molecular weight of 584.00 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180856
Molecular FormulaC24H24ClF2N5O6S
Molecular Weight584.00 g/mol
Exact Mass583.11
IUPAC Name(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OCc3ccccc3Cl)ccc2O1
InChIInChI=1S/C24H24ClF2N5O6S/c1-14-22(12-31(30-14)23(26)27)39(35,36)32-11-18(10-28-15(2)33)38-21-8-7-17(9-20(21)32)29-24(34)37-13-16-5-3-4-6-19(16)25/h3-9,12,18,23H,10-11,13H2,1-2H3,(H,28,33)(H,29,34)/t18-/m0/s1
InChIKeyHOINLWFSERKTGB-SFHVURJKSA-N
XLogP4.08
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180856) is (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OCc3ccccc3Cl)ccc2O1.
What is the InChIKey of (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is HOINLWFSERKTGB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24ClF2N5O6S/c1-14-22(12-31(30-14)23(26)27)39(35,36)32-11-18(10-28-15(2)33)38-21-8-7-17(9-20(21)32)29-24(34)37-13-16-5-3-4-6-19(16)25/h3-9,12,18,23H,10-11,13H2,1-2H3,(H,28,33)(H,29,34)/t18-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 584.00 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).