methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate

C20H24N4O5S — CID 173300178

IUPACmethyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)[C@H](Nc3cccc(C)c3O)C(C)C)cc2[nH]1
InChIInChI=1S/C20H24N4O5S/c1-11(2)18(21-15-7-5-6-12(3)17(15)25)30(27,28)13-8-9-14-16(10-13)23-19(22-14)24-20(26)29-4/h5-11,18,21,25H,1-4H3,(H2,22,23,24,26)/t18-/m0/s1
InChIKeyNTSWSBSAFVYFBC-SFHVURJKSA-N
MW432.50 g/mol
LogP3.62
Rot. Bonds6

About methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 173300178) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
PubChem CID173300178
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Namemethyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)[C@H](Nc3cccc(C)c3O)C(C)C)cc2[nH]1
InChIInChI=1S/C20H24N4O5S/c1-11(2)18(21-15-7-5-6-12(3)17(15)25)30(27,28)13-8-9-14-16(10-13)23-19(22-14)24-20(26)29-4/h5-11,18,21,25H,1-4H3,(H2,22,23,24,26)/t18-/m0/s1
InChIKeyNTSWSBSAFVYFBC-SFHVURJKSA-N
XLogP3.62
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
CID 91230547
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
methyl N-[6-(2-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 70629928
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate (CID 173300178) is methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)[C@H](Nc3cccc(C)c3O)C(C)C)cc2[nH]1.
What is the InChIKey of methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is NTSWSBSAFVYFBC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-11(2)18(21-15-7-5-6-12(3)17(15)25)30(27,28)13-8-9-14-16(10-13)23-19(22-14)24-20(26)29-4/h5-11,18,21,25H,1-4H3,(H2,22,23,24,26)/t18-/m0/s1.
What are the key properties of methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 432.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 173300178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).