4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine

C23H24N4O5S2 — CID 4967325

IUPAC4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C23H24N4O5S2/c28-27(29)21-16-18(34(30,31)25-12-14-32-15-13-25)10-11-22(21)33-23-24-19-8-4-5-9-20(19)26(23)17-6-2-1-3-7-17/h1-3,6-7,10-11,16H,4-5,8-9,12-15H2
InChIKeyFRHRBAIQQGJOIF-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.83
Rot. Bonds6

About 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine

4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine (PubChem CID 4967325) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
PubChem CID4967325
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2c(n1-c1ccccc1)CCCC2
InChIInChI=1S/C23H24N4O5S2/c28-27(29)21-16-18(34(30,31)25-12-14-32-15-13-25)10-11-22(21)33-23-24-19-8-4-5-9-20(19)26(23)17-6-2-1-3-7-17/h1-3,6-7,10-11,16H,4-5,8-9,12-15H2
InChIKeyFRHRBAIQQGJOIF-UHFFFAOYSA-N
XLogP3.83
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
CID 98384382
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
4-[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]sulfonylmorpholine
CID 4814430
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617
3,5-dimethyl-N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-1-phenylpyrazol-4-amine
CID 17402532

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine (CID 4967325) is 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1nc2c(n1-c1ccccc1)CCCC2.
What is the InChIKey of 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine?
The InChIKey is FRHRBAIQQGJOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c28-27(29)21-16-18(34(30,31)25-12-14-32-15-13-25)10-11-22(21)33-23-24-19-8-4-5-9-20(19)26(23)17-6-2-1-3-7-17/h1-3,6-7,10-11,16H,4-5,8-9,12-15H2.
What are the key properties of 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine?
4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine has a molecular weight of 500.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 4967325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).