[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate

C23H30ClN5O4S — CID 142233528

IUPAC[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate
SMILESCc1cc2c(cc1Cl)ncn2C[C@@H](OC(=O)NCCCNS(=O)(=O)c1ccccn1)C(C)(C)C
InChIInChI=1S/C23H30ClN5O4S/c1-16-12-19-18(13-17(16)24)27-15-29(19)14-20(23(2,3)4)33-22(30)26-10-7-11-28-34(31,32)21-8-5-6-9-25-21/h5-6,8-9,12-13,15,20,28H,7,10-11,14H2,1-4H3,(H,26,30)/t20-/m1/s1
InChIKeyBYAPESMLHZFKMK-HXUWFJFHSA-N
MW508.04 g/mol
LogP3.90
Rot. Bonds9

About [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate

[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate (PubChem CID 142233528) has the molecular formula C23H30ClN5O4S and a molecular weight of 508.04 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate
PubChem CID142233528
Molecular FormulaC23H30ClN5O4S
Molecular Weight508.04 g/mol
Exact Mass507.17
IUPAC Name[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate
SMILESCc1cc2c(cc1Cl)ncn2C[C@@H](OC(=O)NCCCNS(=O)(=O)c1ccccn1)C(C)(C)C
InChIInChI=1S/C23H30ClN5O4S/c1-16-12-19-18(13-17(16)24)27-15-29(19)14-20(23(2,3)4)33-22(30)26-10-7-11-28-34(31,32)21-8-5-6-9-25-21/h5-6,8-9,12-13,15,20,28H,7,10-11,14H2,1-4H3,(H,26,30)/t20-/m1/s1
InChIKeyBYAPESMLHZFKMK-HXUWFJFHSA-N
XLogP3.90
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate?
The IUPAC name of [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate (CID 142233528) is [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate.
What is the SMILES notation for [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate?
The canonical SMILES for [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate is Cc1cc2c(cc1Cl)ncn2C[C@@H](OC(=O)NCCCNS(=O)(=O)c1ccccn1)C(C)(C)C.
What is the InChIKey of [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate?
The InChIKey is BYAPESMLHZFKMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30ClN5O4S/c1-16-12-19-18(13-17(16)24)27-15-29(19)14-20(23(2,3)4)33-22(30)26-10-7-11-28-34(31,32)21-8-5-6-9-25-21/h5-6,8-9,12-13,15,20,28H,7,10-11,14H2,1-4H3,(H,26,30)/t20-/m1/s1.
What are the key properties of [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate?
[(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate has a molecular weight of 508.04 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-6-methylbenzimidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[3-(pyridin-2-ylsulfonylamino)propyl]carbamate is sourced from PubChem (CID 142233528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).