tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide

C42H54N8O10S3 — CID 160621339

IUPACtert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2OCCN3S(=O)(=O)c2cccc(N)c2)CC1.CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C23H30N4O5S.C19H24N4O5S2/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)19-8-5-9-20-21(19)31-15-14-27(20)33(29,30)18-7-4-6-17(24)16-18;1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h4-9,16H,10-15,24H2,1-3H3;2-7,14,20-21H,8-13H2,1H3
InChIKeyRGSWWTGVBHMKPG-UHFFFAOYSA-N
MW927.14 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide

tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide (PubChem CID 160621339) has the molecular formula C42H54N8O10S3 and a molecular weight of 927.14 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
PubChem CID160621339
Molecular FormulaC42H54N8O10S3
Molecular Weight927.14 g/mol
Exact Mass926.31
IUPAC Nametert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2OCCN3S(=O)(=O)c2cccc(N)c2)CC1.CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C23H30N4O5S.C19H24N4O5S2/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)19-8-5-9-20-21(19)31-15-14-27(20)33(29,30)18-7-4-6-17(24)16-18;1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h4-9,16H,10-15,24H2,1-3H3;2-7,14,20-21H,8-13H2,1H3
InChIKeyRGSWWTGVBHMKPG-UHFFFAOYSA-N
XLogP3.97
TPSA213.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.14
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
CID 142827698
4-(3-fluorophenyl)sulfonyl-6-methyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557240
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
CID 90488993
methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
CID 158528785
tert-butyl N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethane
CID 144873483
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
tert-butyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 3-iodobenzoate
CID 160801338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The IUPAC name of tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide (CID 160621339) is tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide.
What is the SMILES notation for tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The canonical SMILES for tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide is CC(C)(C)OC(=O)N1CCN(c2cccc3c2OCCN3S(=O)(=O)c2cccc(N)c2)CC1.CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1.
What is the InChIKey of tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The InChIKey is RGSWWTGVBHMKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S.C19H24N4O5S2/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)19-8-5-9-20-21(19)31-15-14-27(20)33(29,30)18-7-4-6-17(24)16-18;1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h4-9,16H,10-15,24H2,1-3H3;2-7,14,20-21H,8-13H2,1H3.
What are the key properties of tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide has a molecular weight of 927.14 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-aminophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-8-yl]piperazine-1-carboxylate;N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).