methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate

C23H31N5O5S — CID 22880862

IUPACmethyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)CNCc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H31N5O5S/c1-16(2)14-28(15-18(29)13-24-12-17-7-5-4-6-8-17)34(31,32)19-9-10-20-21(11-19)26-22(25-20)27-23(30)33-3/h4-11,16,18,24,29H,12-15H2,1-3H3,(H2,25,26,27,30)/t18-/m1/s1
InChIKeySUOZZGBASNVRHI-GOSISDBHSA-N
MW489.60 g/mol
LogP2.54
Rot. Bonds11

About methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 22880862) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID22880862
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Namemethyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)CNCc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H31N5O5S/c1-16(2)14-28(15-18(29)13-24-12-17-7-5-4-6-8-17)34(31,32)19-9-10-20-21(11-19)26-22(25-20)27-23(30)33-3/h4-11,16,18,24,29H,12-15H2,1-3H3,(H2,25,26,27,30)/t18-/m1/s1
InChIKeySUOZZGBASNVRHI-GOSISDBHSA-N
XLogP2.54
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(3R)-3-hydroxy-4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57066506
methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 160844381
methyl N-[6-[1-[[(2R)-3-deuterio-2-hydroxy-4-phenylbutyl]amino]-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
CID 91230547
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
N-[6-(2-methylpropylsulfamoyl)-1H-benzimidazol-2-yl]acetamide
CID 141078201
benzyl 2-[2-(methoxycarbonylamino)-3H-benzimidazole-5-carbonyl]benzoate
CID 67044728
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate (CID 22880862) is methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)CNCc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is SUOZZGBASNVRHI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-16(2)14-28(15-18(29)13-24-12-17-7-5-4-6-8-17)34(31,32)19-9-10-20-21(11-19)26-22(25-20)27-23(30)33-3/h4-11,16,18,24,29H,12-15H2,1-3H3,(H2,25,26,27,30)/t18-/m1/s1.
What are the key properties of methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 489.60 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[(2R)-3-(benzylamino)-2-hydroxypropyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 22880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).