N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide

C23H28N4O4S — CID 27862628

IUPACN-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c2c(c1)nc(-c1ccccc1)n2C
InChIInChI=1S/C23H28N4O4S/c1-5-32(29,30)25-18-11-19(23(28)27-13-15(2)31-16(3)14-27)21-20(12-18)24-22(26(21)4)17-9-7-6-8-10-17/h6-12,15-16,25H,5,13-14H2,1-4H3/t15-,16+
InChIKeyUTHXWRKRNBIWRY-IYBDPMFKSA-N
MW456.57 g/mol
LogP3.25
Rot. Bonds5

About N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide

N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide (PubChem CID 27862628) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide
PubChem CID27862628
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c2c(c1)nc(-c1ccccc1)n2C
InChIInChI=1S/C23H28N4O4S/c1-5-32(29,30)25-18-11-19(23(28)27-13-15(2)31-16(3)14-27)21-20(12-18)24-22(26(21)4)17-9-7-6-8-10-17/h6-12,15-16,25H,5,13-14H2,1-4H3/t15-,16+
InChIKeyUTHXWRKRNBIWRY-IYBDPMFKSA-N
XLogP3.25
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide?
The IUPAC name of N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide (CID 27862628) is N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide.
What is the SMILES notation for N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide?
The canonical SMILES for N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c2c(c1)nc(-c1ccccc1)n2C.
What is the InChIKey of N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide?
The InChIKey is UTHXWRKRNBIWRY-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-5-32(29,30)25-18-11-19(23(28)27-13-15(2)31-16(3)14-27)21-20(12-18)24-22(26(21)4)17-9-7-6-8-10-17/h6-12,15-16,25H,5,13-14H2,1-4H3/t15-,16+.
What are the key properties of N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide?
N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide is sourced from PubChem (CID 27862628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).