[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H20FN3O7S2 — CID 118164877

IUPAC[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNS(=O)(=O)C1CC1)O2
InChIInChI=1S/C19H20FN3O7S2/c20-12-1-4-16(5-2-12)32(28,29)23-11-14(10-21-31(26,27)15-6-7-15)30-18-8-3-13(9-17(18)23)22-19(24)25/h1-5,8-9,14-15,21-22H,6-7,10-11H2,(H,24,25)
InChIKeyGDFBLVNVAGRMNT-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.95
Rot. Bonds7

About [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118164877) has the molecular formula C19H20FN3O7S2 and a molecular weight of 485.52 g/mol. Its IUPAC name is [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118164877
Molecular FormulaC19H20FN3O7S2
Molecular Weight485.52 g/mol
Exact Mass485.07
IUPAC Name[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNS(=O)(=O)C1CC1)O2
InChIInChI=1S/C19H20FN3O7S2/c20-12-1-4-16(5-2-12)32(28,29)23-11-14(10-21-31(26,27)15-6-7-15)30-18-8-3-13(9-17(18)23)22-19(24)25/h1-5,8-9,14-15,21-22H,6-7,10-11H2,(H,24,25)
InChIKeyGDFBLVNVAGRMNT-UHFFFAOYSA-N
XLogP1.95
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164841
[4-(4-fluorophenyl)sulfonyl-2-[(pyridin-3-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615977
[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615954
[(2S)-2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616245
[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[(2S)-2-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616162
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615879

Frequently Asked Questions

What is the IUPAC name of [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118164877) is [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNS(=O)(=O)C1CC1)O2.
What is the InChIKey of [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is GDFBLVNVAGRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O7S2/c20-12-1-4-16(5-2-12)32(28,29)23-11-14(10-21-31(26,27)15-6-7-15)30-18-8-3-13(9-17(18)23)22-19(24)25/h1-5,8-9,14-15,21-22H,6-7,10-11H2,(H,24,25).
What are the key properties of [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 485.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118164877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).