[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate

C27H29ClN4O6S — CID 69124217

IUPAC[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
SMILESCC(C)(CCn1cnc2cc(Cl)c(OC(=O)O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O6S/c1-27(2,11-12-32-17-29-22-14-21(28)25(15-23(22)32)38-26(34)35)30-16-24(33)18-7-6-8-19(13-18)31-39(36,37)20-9-4-3-5-10-20/h3-10,13-15,17,24,30-31,33H,11-12,16H2,1-2H3,(H,34,35)/t24-/m0/s1
InChIKeyLGEJZFBOVWCYRP-DEOSSOPVSA-N
MW573.07 g/mol
LogP5.04
Rot. Bonds11

About [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate

[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate (PubChem CID 69124217) has the molecular formula C27H29ClN4O6S and a molecular weight of 573.07 g/mol. Its IUPAC name is [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
PubChem CID69124217
Molecular FormulaC27H29ClN4O6S
Molecular Weight573.07 g/mol
Exact Mass572.15
IUPAC Name[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
SMILESCC(C)(CCn1cnc2cc(Cl)c(OC(=O)O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H29ClN4O6S/c1-27(2,11-12-32-17-29-22-14-21(28)25(15-23(22)32)38-26(34)35)30-16-24(33)18-7-6-8-19(13-18)31-39(36,37)20-9-4-3-5-10-20/h3-10,13-15,17,24,30-31,33H,11-12,16H2,1-2H3,(H,34,35)/t24-/m0/s1
InChIKeyLGEJZFBOVWCYRP-DEOSSOPVSA-N
XLogP5.04
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate (CID 69124217) is [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate is CC(C)(CCn1cnc2cc(Cl)c(OC(=O)O)cc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate?
The InChIKey is LGEJZFBOVWCYRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN4O6S/c1-27(2,11-12-32-17-29-22-14-21(28)25(15-23(22)32)38-26(34)35)30-16-24(33)18-7-6-8-19(13-18)31-39(36,37)20-9-4-3-5-10-20/h3-10,13-15,17,24,30-31,33H,11-12,16H2,1-2H3,(H,34,35)/t24-/m0/s1.
What are the key properties of [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate?
[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 573.07 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 69124217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).