4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide

C25H37N3O5S — CID 92688112

IUPAC4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)cc21
InChIInChI=1S/C25H37N3O5S/c1-17-5-3-4-6-22(17)27-25(30)20-9-7-19(8-10-20)16-26-34(31,32)21-11-12-24-23(15-21)28(18(2)29)13-14-33-24/h11-12,15,17,19-20,22,26H,3-10,13-14,16H2,1-2H3,(H,27,30)/t17-,19?,20?,22+/m0/s1
InChIKeyTXOFPKRXQQEVES-JJHAYVRDSA-N
MW491.65 g/mol
LogP3.21
Rot. Bonds6

About 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide

4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide (PubChem CID 92688112) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
PubChem CID92688112
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)cc21
InChIInChI=1S/C25H37N3O5S/c1-17-5-3-4-6-22(17)27-25(30)20-9-7-19(8-10-20)16-26-34(31,32)21-11-12-24-23(15-21)28(18(2)29)13-14-33-24/h11-12,15,17,19-20,22,26H,3-10,13-14,16H2,1-2H3,(H,27,30)/t17-,19?,20?,22+/m0/s1
InChIKeyTXOFPKRXQQEVES-JJHAYVRDSA-N
XLogP3.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide (CID 92688112) is 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide is CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)cc21.
What is the InChIKey of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is TXOFPKRXQQEVES-JJHAYVRDSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-17-5-3-4-6-22(17)27-25(30)20-9-7-19(8-10-20)16-26-34(31,32)21-11-12-24-23(15-21)28(18(2)29)13-14-33-24/h11-12,15,17,19-20,22,26H,3-10,13-14,16H2,1-2H3,(H,27,30)/t17-,19?,20?,22+/m0/s1.
What are the key properties of 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide?
4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 491.65 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]methyl]-N-[(1R,2S)-2-methylcyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 92688112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).