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

C24H25F2N5O6S — CID 118180855

IUPACbenzyl 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)OCc3ccccc3)ccc2O1
InChIInChI=1S/C24H25F2N5O6S/c1-15-22(13-30(29-15)23(25)26)38(34,35)31-12-19(11-27-16(2)32)37-21-9-8-18(10-20(21)31)28-24(33)36-14-17-6-4-3-5-7-17/h3-10,13,19,23H,11-12,14H2,1-2H3,(H,27,32)(H,28,33)/t19-/m0/s1
InChIKeyNOFLWLBPNZYBCG-IBGZPJMESA-N
MW549.56 g/mol
LogP3.43
Rot. Bonds8

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

benzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180855) has the molecular formula C24H25F2N5O6S and a molecular weight of 549.56 g/mol. Its IUPAC name is benzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180855
Molecular FormulaC24H25F2N5O6S
Molecular Weight549.56 g/mol
Exact Mass549.15
IUPAC Namebenzyl 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)OCc3ccccc3)ccc2O1
InChIInChI=1S/C24H25F2N5O6S/c1-15-22(13-30(29-15)23(25)26)38(34,35)31-12-19(11-27-16(2)32)37-21-9-8-18(10-20(21)31)28-24(33)36-14-17-6-4-3-5-7-17/h3-10,13,19,23H,11-12,14H2,1-2H3,(H,27,32)(H,28,33)/t19-/m0/s1
InChIKeyNOFLWLBPNZYBCG-IBGZPJMESA-N
XLogP3.43
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180855) is benzyl 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 benzyl 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 benzyl 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)OCc3ccccc3)ccc2O1.
What is the InChIKey of benzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is NOFLWLBPNZYBCG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F2N5O6S/c1-15-22(13-30(29-15)23(25)26)38(34,35)31-12-19(11-27-16(2)32)37-21-9-8-18(10-20(21)31)28-24(33)36-14-17-6-4-3-5-7-17/h3-10,13,19,23H,11-12,14H2,1-2H3,(H,27,32)(H,28,33)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-(acetamidomethyl)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
benzyl 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 549.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 118180855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).