benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate

C22H27N5O4S — CID 44572654

IUPACbenzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H27N5O4S/c23-32(29,30)25-14-8-7-13-19(27-22(28)31-16-17-9-3-1-4-10-17)20-15-24-21(26-20)18-11-5-2-6-12-18/h1-6,9-12,15,19,25H,7-8,13-14,16H2,(H,24,26)(H,27,28)(H2,23,29,30)/t19-/m0/s1
InChIKeyXSNHDWVCWMQHHF-IBGZPJMESA-N
MW457.56 g/mol
LogP3.01
Rot. Bonds11

About benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 44572654) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
PubChem CID44572654
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Namebenzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H27N5O4S/c23-32(29,30)25-14-8-7-13-19(27-22(28)31-16-17-9-3-1-4-10-17)20-15-24-21(26-20)18-11-5-2-6-12-18/h1-6,9-12,15,19,25H,7-8,13-14,16H2,(H,24,26)(H,27,28)(H2,23,29,30)/t19-/m0/s1
InChIKeyXSNHDWVCWMQHHF-IBGZPJMESA-N
XLogP3.01
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 9902686
butyl N-[2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 9944729
butyl N-[2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10268393
2-(2-Fluoro-phenyl)-4-oxo-5,6,7,9-tetrahydro-4H-1,3a,5,8-tetraaza-cyclopenta[a]naphthalene-8-carboxylic acid benzyl ester
CID 15680235
Butyl 2-(4-[1,1'-biphenyl]-4-yl-1h-imidazol-2-yl)ethylcarbamate
CID 16725892
Phenyl-carbamic acid 4-(1H-imidazol-4-ylmethyl)-benzyl ester
CID 23368213
(S)-benzyl 1-(1H-benzo[d]imidazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 25217057
ethyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439653
propyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439654
2-methylpropyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439655
2,2-dimethylpropyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439656
hexyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439657

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate (CID 44572654) is benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is XSNHDWVCWMQHHF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-32(29,30)25-14-8-7-13-19(27-22(28)31-16-17-9-3-1-4-10-17)20-15-24-21(26-20)18-11-5-2-6-12-18/h1-6,9-12,15,19,25H,7-8,13-14,16H2,(H,24,26)(H,27,28)(H2,23,29,30)/t19-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 457.56 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(2-phenyl-1H-imidazol-5-yl)-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 44572654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).