5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C18H17ClN4O5S — CID 17139154

IUPAC5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccc4c(c3)n(C)c(=O)n4C)c(Cl)cc21
InChIInChI=1S/C18H17ClN4O5S/c1-21-12-5-4-10(6-13(12)22(2)17(21)24)9-20-29(26,27)16-8-15-14(7-11(16)19)23(3)18(25)28-15/h4-8,20H,9H2,1-3H3
InChIKeyWMBSUJGPTTYDGJ-UHFFFAOYSA-N
MW436.88 g/mol
LogP1.45
Rot. Bonds4

About 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 17139154) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID17139154
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccc4c(c3)n(C)c(=O)n4C)c(Cl)cc21
InChIInChI=1S/C18H17ClN4O5S/c1-21-12-5-4-10(6-13(12)22(2)17(21)24)9-20-29(26,27)16-8-15-14(7-11(16)19)23(3)18(25)28-15/h4-8,20H,9H2,1-3H3
InChIKeyWMBSUJGPTTYDGJ-UHFFFAOYSA-N
XLogP1.45
TPSA108.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-1,3-dimethyl-N-[(4-methylphenyl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 53092195
2,5-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786930
5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 7647934
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]ethanesulfonamide
CID 110786920
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-5-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 42590576
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 110785413
5-chloro-3-methyl-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 7677660
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110786696
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886481
5-chloro-3-methyl-2-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzoxazole-6-sulfonamide
CID 28935901

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 17139154) is 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc4c(c3)n(C)c(=O)n4C)c(Cl)cc21.
What is the InChIKey of 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is WMBSUJGPTTYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c1-21-12-5-4-10(6-13(12)22(2)17(21)24)9-20-29(26,27)16-8-15-14(7-11(16)19)23(3)18(25)28-15/h4-8,20H,9H2,1-3H3.
What are the key properties of 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 436.88 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 17139154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).