tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine

C36H61ClN8O10S2 — CID 160993006

IUPACtert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine
SMILESCC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN1CCN(CCON)CC1.CN1CCN(CCONS(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N4O5S.C11H14ClNO4S.C7H17N3O/c1-18(2,3)27-17(23)19-15-5-7-16(8-6-15)28(24,25)20-26-14-13-22-11-9-21(4)10-12-22;1-11(2,3)17-10(14)13-8-4-6-9(7-5-8)18(12,15)16;1-9-2-4-10(5-3-9)6-7-11-8/h5-8,20H,9-14H2,1-4H3,(H,19,23);4-7H,1-3H3,(H,13,14);2-8H2,1H3
InChIKeyTUWSJHYDPSFWEK-UHFFFAOYSA-N
MW865.52 g/mol
LogP3.58
Rot. Bonds12

About tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine

tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine (PubChem CID 160993006) has the molecular formula C36H61ClN8O10S2 and a molecular weight of 865.52 g/mol. Its IUPAC name is tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine.

Molecular Properties

Compound Nametert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine
PubChem CID160993006
Molecular FormulaC36H61ClN8O10S2
Molecular Weight865.52 g/mol
Exact Mass864.36
IUPAC Nametert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine
SMILESCC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN1CCN(CCON)CC1.CN1CCN(CCONS(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N4O5S.C11H14ClNO4S.C7H17N3O/c1-18(2,3)27-17(23)19-15-5-7-16(8-6-15)28(24,25)20-26-14-13-22-11-9-21(4)10-12-22;1-11(2,3)17-10(14)13-8-4-6-9(7-5-8)18(12,15)16;1-9-2-4-10(5-3-9)6-7-11-8/h5-8,20H,9-14H2,1-4H3,(H,19,23);4-7H,1-3H3,(H,13,14);2-8H2,1H3
InChIKeyTUWSJHYDPSFWEK-UHFFFAOYSA-N
XLogP3.58
TPSA214.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine?
The IUPAC name of tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine (CID 160993006) is tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine.
What is the SMILES notation for tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine?
The canonical SMILES for tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine is CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CN1CCN(CCON)CC1.CN1CCN(CCONS(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine?
The InChIKey is TUWSJHYDPSFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S.C11H14ClNO4S.C7H17N3O/c1-18(2,3)27-17(23)19-15-5-7-16(8-6-15)28(24,25)20-26-14-13-22-11-9-21(4)10-12-22;1-11(2,3)17-10(14)13-8-4-6-9(7-5-8)18(12,15)16;1-9-2-4-10(5-3-9)6-7-11-8/h5-8,20H,9-14H2,1-4H3,(H,19,23);4-7H,1-3H3,(H,13,14);2-8H2,1H3.
What are the key properties of tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine?
tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine has a molecular weight of 865.52 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorosulfonylphenyl)carbamate;tert-butyl N-[4-[2-(4-methylpiperazin-1-yl)ethoxysulfamoyl]phenyl]carbamate;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine is sourced from PubChem (CID 160993006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).