N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide

C16H18N4O5S — CID 38891075

IUPACN,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cn1C
InChIInChI=1S/C16H18N4O5S/c1-9-15(21)18-12-6-10(4-5-14(12)25-9)19-26(23,24)11-7-13(16(22)17-2)20(3)8-11/h4-9,19H,1-3H3,(H,17,22)(H,18,21)/t9-/m0/s1
InChIKeyFCYDVSZBFNGNMF-VIFPVBQESA-N
MW378.41 g/mol
LogP0.90
Rot. Bonds4

About N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide

N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide (PubChem CID 38891075) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide
PubChem CID38891075
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide
SMILESCNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cn1C
InChIInChI=1S/C16H18N4O5S/c1-9-15(21)18-12-6-10(4-5-14(12)25-9)19-26(23,24)11-7-13(16(22)17-2)20(3)8-11/h4-9,19H,1-3H3,(H,17,22)(H,18,21)/t9-/m0/s1
InChIKeyFCYDVSZBFNGNMF-VIFPVBQESA-N
XLogP0.90
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide?
The IUPAC name of N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide (CID 38891075) is N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide?
The canonical SMILES for N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide is CNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cn1C.
What is the InChIKey of N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide?
The InChIKey is FCYDVSZBFNGNMF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-9-15(21)18-12-6-10(4-5-14(12)25-9)19-26(23,24)11-7-13(16(22)17-2)20(3)8-11/h4-9,19H,1-3H3,(H,17,22)(H,18,21)/t9-/m0/s1.
What are the key properties of N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide?
N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]pyrrole-2-carboxamide is sourced from PubChem (CID 38891075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).