N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide

C20H28N4O4S — CID 172674011

IUPACN-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)N1C[C@H]2C[C@H](OC)[C@@H](NC(=O)c3ccc4c(c3)ncn4C)C[C@H]2C1
InChIInChI=1S/C20H28N4O4S/c1-4-29(26,27)24-10-14-8-17(19(28-3)9-15(14)11-24)22-20(25)13-5-6-18-16(7-13)21-12-23(18)2/h5-7,12,14-15,17,19H,4,8-11H2,1-3H3,(H,22,25)/t14-,15+,17-,19-/m0/s1
InChIKeyTVXOWOLZCJZHQP-HIRMHNASSA-N
MW420.54 g/mol
LogP1.38
Rot. Bonds5

About N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide

N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 172674011) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID172674011
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)N1C[C@H]2C[C@H](OC)[C@@H](NC(=O)c3ccc4c(c3)ncn4C)C[C@H]2C1
InChIInChI=1S/C20H28N4O4S/c1-4-29(26,27)24-10-14-8-17(19(28-3)9-15(14)11-24)22-20(25)13-5-6-18-16(7-13)21-12-23(18)2/h5-7,12,14-15,17,19H,4,8-11H2,1-3H3,(H,22,25)/t14-,15+,17-,19-/m0/s1
InChIKeyTVXOWOLZCJZHQP-HIRMHNASSA-N
XLogP1.38
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide (CID 172674011) is N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide is CCS(=O)(=O)N1C[C@H]2C[C@H](OC)[C@@H](NC(=O)c3ccc4c(c3)ncn4C)C[C@H]2C1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is TVXOWOLZCJZHQP-HIRMHNASSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-29(26,27)24-10-14-8-17(19(28-3)9-15(14)11-24)22-20(25)13-5-6-18-16(7-13)21-12-23(18)2/h5-7,12,14-15,17,19H,4,8-11H2,1-3H3,(H,22,25)/t14-,15+,17-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide?
N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-ethylsulfonyl-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 172674011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).