[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate

C28H32N4O6S — CID 150103906

IUPAC[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate
SMILESCC(C)(CCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)OC(N)=O
InChIInChI=1S/C28H32N4O6S/c1-28(2,38-27(29)33)16-15-20-9-11-21(12-10-20)19-31(23-14-13-22-6-5-17-30-24(22)18-23)39(36,37)26-8-4-3-7-25(26)32(34)35/h3-12,17,23H,13-16,18-19H2,1-2H3,(H2,29,33)
InChIKeyDVVJJLZXJHIZND-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.54
Rot. Bonds10

About [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate

[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate (PubChem CID 150103906) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate
PubChem CID150103906
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate
SMILESCC(C)(CCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)OC(N)=O
InChIInChI=1S/C28H32N4O6S/c1-28(2,38-27(29)33)16-15-20-9-11-21(12-10-20)19-31(23-14-13-22-6-5-17-30-24(22)18-23)39(36,37)26-8-4-3-7-25(26)32(34)35/h3-12,17,23H,13-16,18-19H2,1-2H3,(H2,29,33)
InChIKeyDVVJJLZXJHIZND-UHFFFAOYSA-N
XLogP4.54
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]methyl]pyridine-4-carboxamide
CID 22601443
N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-nitro-N-propylbenzenesulfonamide
CID 146442445
tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
CID 59084326
[4-[[(2-nitrophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl methanesulfonate
CID 86597124
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 22018585
[4-[4-(hydroxymethyl)phenyl]-2-methylbutan-2-yl] carbamate
CID 151194461
methyl 5-[(2-nitrophenyl)sulfonyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
CID 118040689
N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
CID 123775397
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
[4-(4-bromophenyl)-2-methylbutan-2-yl] carbamate
CID 151939532

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate?
The IUPAC name of [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate (CID 150103906) is [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate?
The canonical SMILES for [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate is CC(C)(CCc1ccc(CN(C2CCc3cccnc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)OC(N)=O.
What is the InChIKey of [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate?
The InChIKey is DVVJJLZXJHIZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-28(2,38-27(29)33)16-15-20-9-11-21(12-10-20)19-31(23-14-13-22-6-5-17-30-24(22)18-23)39(36,37)26-8-4-3-7-25(26)32(34)35/h3-12,17,23H,13-16,18-19H2,1-2H3,(H2,29,33).
What are the key properties of [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate?
[2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate has a molecular weight of 552.65 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-[[(2-nitrophenyl)sulfonyl-(5,6,7,8-tetrahydroquinolin-7-yl)amino]methyl]phenyl]butan-2-yl] carbamate is sourced from PubChem (CID 150103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).