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

C24H31F2N5O6S — CID 118164876

IUPAC[(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(OC(=O)NCC(C)C)ccc2O[C@@H](CNC(=O)C2CC2)[C@H]1C
InChIInChI=1S/C24H31F2N5O6S/c1-13(2)10-28-24(33)36-17-7-8-19-18(9-17)31(15(4)20(37-19)11-27-22(32)16-5-6-16)38(34,35)21-12-30(23(25)26)29-14(21)3/h7-9,12-13,15-16,20,23H,5-6,10-11H2,1-4H3,(H,27,32)(H,28,33)/t15-,20+/m1/s1
InChIKeyGMNKRDKJSRMDPB-QRWLVFNGSA-N
MW555.60 g/mol
LogP3.20
Rot. Bonds9

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

[(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate (PubChem CID 118164876) has the molecular formula C24H31F2N5O6S and a molecular weight of 555.60 g/mol. Its IUPAC name is [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate
PubChem CID118164876
Molecular FormulaC24H31F2N5O6S
Molecular Weight555.60 g/mol
Exact Mass555.20
IUPAC Name[(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(OC(=O)NCC(C)C)ccc2O[C@@H](CNC(=O)C2CC2)[C@H]1C
InChIInChI=1S/C24H31F2N5O6S/c1-13(2)10-28-24(33)36-17-7-8-19-18(9-17)31(15(4)20(37-19)11-27-22(32)16-5-6-16)38(34,35)21-12-30(23(25)26)29-14(21)3/h7-9,12-13,15-16,20,23H,5-6,10-11H2,1-4H3,(H,27,32)(H,28,33)/t15-,20+/m1/s1
InChIKeyGMNKRDKJSRMDPB-QRWLVFNGSA-N
XLogP3.20
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate?
The IUPAC name of [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate (CID 118164876) is [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate.
What is the SMILES notation for [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate?
The canonical SMILES for [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate is Cc1nn(C(F)F)cc1S(=O)(=O)N1c2cc(OC(=O)NCC(C)C)ccc2O[C@@H](CNC(=O)C2CC2)[C@H]1C.
What is the InChIKey of [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate?
The InChIKey is GMNKRDKJSRMDPB-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H31F2N5O6S/c1-13(2)10-28-24(33)36-17-7-8-19-18(9-17)31(15(4)20(37-19)11-27-22(32)16-5-6-16)38(34,35)21-12-30(23(25)26)29-14(21)3/h7-9,12-13,15-16,20,23H,5-6,10-11H2,1-4H3,(H,27,32)(H,28,33)/t15-,20+/m1/s1.
What are the key properties of [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate?
[(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate has a molecular weight of 555.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(cyclopropanecarbonylamino)methyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 118164876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).