N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide

C22H30N4O4S — CID 58683447

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)NCN2
InChIInChI=1S/C22H30N4O4S/c23-19(12-16-6-2-1-3-7-16)22(27)14-26(30-17-8-4-5-9-17)31(28,29)18-10-11-20-21(13-18)25-15-24-20/h1-3,6-7,10-11,13,17,19,22,24-25,27H,4-5,8-9,12,14-15,23H2/t19-,22+/m0/s1
InChIKeySICNORASEIXTTJ-SIKLNZKXSA-N
MW446.57 g/mol
LogP2.28
Rot. Bonds9

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide (PubChem CID 58683447) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
PubChem CID58683447
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)NCN2
InChIInChI=1S/C22H30N4O4S/c23-19(12-16-6-2-1-3-7-16)22(27)14-26(30-17-8-4-5-9-17)31(28,29)18-10-11-20-21(13-18)25-15-24-20/h1-3,6-7,10-11,13,17,19,22,24-25,27H,4-5,8-9,12,14-15,23H2/t19-,22+/m0/s1
InChIKeySICNORASEIXTTJ-SIKLNZKXSA-N
XLogP2.28
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclohexylbenzenesulfonamide
CID 10222783
methyl N-[6-[cyclopentyloxy-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfamoyl]-1H-benzimidazol-2-yl]carbamate
CID 22997131
methyl N-[5-[cyclopentyloxy-[3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]sulfamoyl]-1H-indazol-3-yl]carbamate
CID 22997228
N-(3-amino-2-hydroxy-4-phenylbutyl)-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 175231730

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide (CID 58683447) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide is N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)NCN2.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide?
The InChIKey is SICNORASEIXTTJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H30N4O4S/c23-19(12-16-6-2-1-3-7-16)22(27)14-26(30-17-8-4-5-9-17)31(28,29)18-10-11-20-21(13-18)25-15-24-20/h1-3,6-7,10-11,13,17,19,22,24-25,27H,4-5,8-9,12,14-15,23H2/t19-,22+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 58683447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).