4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane

C27H33N3O7S3 — CID 159413012

IUPAC4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane
SMILESC.COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OC
InChIInChI=1S/C26H29N3O7S3.CH4/c1-18-4-8-20(9-5-18)38(31,32)28-23-17-25(36-3)24(35-2)16-22(23)26(30)27-19-6-10-21(11-7-19)39(33,34)29-12-14-37-15-13-29;/h4-11,16-17,28H,12-15H2,1-3H3,(H,27,30);1H4
InChIKeyLOUUOADSZKWVRZ-UHFFFAOYSA-N
MW607.78 g/mol
LogP4.44
Rot. Bonds9

About 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane

4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane (PubChem CID 159413012) has the molecular formula C27H33N3O7S3 and a molecular weight of 607.78 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane
PubChem CID159413012
Molecular FormulaC27H33N3O7S3
Molecular Weight607.78 g/mol
Exact Mass607.15
IUPAC Name4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane
SMILESC.COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OC
InChIInChI=1S/C26H29N3O7S3.CH4/c1-18-4-8-20(9-5-18)38(31,32)28-23-17-25(36-3)24(35-2)16-22(23)26(30)27-19-6-10-21(11-7-19)39(33,34)29-12-14-37-15-13-29;/h4-11,16-17,28H,12-15H2,1-3H3,(H,27,30);1H4
InChIKeyLOUUOADSZKWVRZ-UHFFFAOYSA-N
XLogP4.44
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(5,6-dihydro-4H-pyrimidin-1-ylsulfonyl)phenyl]-4,5-dimethoxybenzamide
CID 22495930
2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 175237943
2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882655
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882654
5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 43882708
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43907992
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 43882681
2-chloro-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99941336
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane?
The IUPAC name of 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane (CID 159413012) is 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane.
What is the SMILES notation for 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane?
The canonical SMILES for 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane is C.COc1cc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)Nc2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane?
The InChIKey is LOUUOADSZKWVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S3.CH4/c1-18-4-8-20(9-5-18)38(31,32)28-23-17-25(36-3)24(35-2)16-22(23)26(30)27-19-6-10-21(11-7-19)39(33,34)29-12-14-37-15-13-29;/h4-11,16-17,28H,12-15H2,1-3H3,(H,27,30);1H4.
What are the key properties of 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane?
4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane has a molecular weight of 607.78 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane is sourced from PubChem (CID 159413012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).