3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide

C47H46Cl2N6O8S2 — CID 87089385

IUPAC3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.CC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C25H24ClN3O5S.C22H22ClN3O3S/c1-16(2)27-25(31)18-4-3-5-20(12-18)29(14-17-6-8-19(26)9-7-17)35(32,33)21-10-11-23-22(13-21)28-24(30)15-34-23;1-16(2)25-22(27)18-5-3-6-20(13-18)26(15-17-8-10-19(23)11-9-17)30(28,29)21-7-4-12-24-14-21/h3-13,16H,14-15H2,1-2H3,(H,27,31)(H,28,30);3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyDVDXKVZDXJIYIS-UHFFFAOYSA-N
MW957.96 g/mol
LogP8.47
Rot. Bonds14

About 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide

3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide (PubChem CID 87089385) has the molecular formula C47H46Cl2N6O8S2 and a molecular weight of 957.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide
PubChem CID87089385
Molecular FormulaC47H46Cl2N6O8S2
Molecular Weight957.96 g/mol
Exact Mass956.22
IUPAC Name3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.CC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C25H24ClN3O5S.C22H22ClN3O3S/c1-16(2)27-25(31)18-4-3-5-20(12-18)29(14-17-6-8-19(26)9-7-17)35(32,33)21-10-11-23-22(13-21)28-24(30)15-34-23;1-16(2)25-22(27)18-5-3-6-20(13-18)26(15-17-8-10-19(23)11-9-17)30(28,29)21-7-4-12-24-14-21/h3-13,16H,14-15H2,1-2H3,(H,27,31)(H,28,30);3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyDVDXKVZDXJIYIS-UHFFFAOYSA-N
XLogP8.47
TPSA184.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.96
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide (CID 87089385) is 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.CC(C)NC(=O)c1cccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide?
The InChIKey is DVDXKVZDXJIYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S.C22H22ClN3O3S/c1-16(2)27-25(31)18-4-3-5-20(12-18)29(14-17-6-8-19(26)9-7-17)35(32,33)21-10-11-23-22(13-21)28-24(30)15-34-23;1-16(2)25-22(27)18-5-3-6-20(13-18)26(15-17-8-10-19(23)11-9-17)30(28,29)21-7-4-12-24-14-21/h3-13,16H,14-15H2,1-2H3,(H,27,31)(H,28,30);3-14,16H,15H2,1-2H3,(H,25,27).
What are the key properties of 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide?
3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide has a molecular weight of 957.96 g/mol, XLogP of 8.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]-N-propan-2-ylbenzamide;3-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 87089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).