1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene

C20H31N4O6S+ — CID 123322137

IUPAC1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(O)C(CN[N+]#N)C2CC2)cc1
InChIInChI=1S/C20H30N4O6S/c1-13-5-9-15(10-6-13)31(27,28)29-12-17(23-19(26)30-20(2,3)4)18(25)16(11-22-24-21)14-7-8-14/h5-6,9-10,14,16-18,22,25H,7-8,11-12H2,1-4H3/p+1
InChIKeyNDUWHKUHLVPXRY-UHFFFAOYSA-O
MW455.56 g/mol
LogP2.34
Rot. Bonds10

About 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene

1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene (PubChem CID 123322137) has the molecular formula C20H31N4O6S+ and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene
PubChem CID123322137
Molecular FormulaC20H31N4O6S+
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC Name1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(O)C(CN[N+]#N)C2CC2)cc1
InChIInChI=1S/C20H30N4O6S/c1-13-5-9-15(10-6-13)31(27,28)29-12-17(23-19(26)30-20(2,3)4)18(25)16(11-22-24-21)14-7-8-14/h5-6,9-10,14,16-18,22,25H,7-8,11-12H2,1-4H3/p+1
InChIKeyNDUWHKUHLVPXRY-UHFFFAOYSA-O
XLogP2.34
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene with MolForge

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Related Compounds

[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
CID 102378053
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene (CID 123322137) is 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)OCC(NC(=O)OC(C)(C)C)C(O)C(CN[N+]#N)C2CC2)cc1.
What is the InChIKey of 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene?
The InChIKey is NDUWHKUHLVPXRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N4O6S/c1-13-5-9-15(10-6-13)31(27,28)29-12-17(23-19(26)30-20(2,3)4)18(25)16(11-22-24-21)14-7-8-14/h5-6,9-10,14,16-18,22,25H,7-8,11-12H2,1-4H3/p+1.
What are the key properties of 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene?
1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene has a molecular weight of 455.56 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-5-(diazonioamino)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]sulfonyl-4-methylbenzene is sourced from PubChem (CID 123322137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).