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

C21H31N5O5S — CID 118187554

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

2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187554) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187554
• Molecular Formula: C21H31N5O5S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.20
• IUPAC Name: 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CN(C)C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)c2cc(NC(=O)OCC(C)(C)C)ccc2O1
• InChI: InChI=1S/C21H31N5O5S/c1-21(2,3)14-30-20(27)23-15-7-8-19-18(9-15)26(12-16(31-19)11-24(4)5)32(28,29)17-10-22-25(6)13-17/h7-10,13,16H,11-12,14H2,1-6H3,(H,23,27)/t16-/m0/s1
• InChIKey: WWTUWLCFKZFOLK-INIZCTEOSA-N
• XLogP: 2.53
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187554) is 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CN(C)C[C@H]1CN(S(=O)(=O)c2cnn(C)c2)c2cc(NC(=O)OCC(C)(C)C)ccc2O1.

What is the InChIKey of 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is WWTUWLCFKZFOLK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-21(2,3)14-30-20(27)23-15-7-8-19-18(9-15)26(12-16(31-19)11-24(4)5)32(28,29)17-10-22-25(6)13-17/h7-10,13,16H,11-12,14H2,1-6H3,(H,23,27)/t16-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 465.58 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(2S)-2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).