3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide

C15H22BrN3O6S — CID 146472447

IUPAC3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide
SMILESCC1(O)CCC([C@H](CO)Nc2c(Br)cc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22BrN3O6S/c1-15(21)4-2-9(3-5-15)12(8-20)18-14-11(16)6-10(26(17,24)25)7-13(14)19(22)23/h6-7,9,12,18,20-21H,2-5,8H2,1H3,(H2,17,24,25)/t9?,12-,15?/m0/s1
InChIKeyWNIMPPFBFBTITC-RHJSQNMRSA-N
MW452.33 g/mol
LogP1.72
Rot. Bonds6

About 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide

3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 146472447) has the molecular formula C15H22BrN3O6S and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide
PubChem CID146472447
Molecular FormulaC15H22BrN3O6S
Molecular Weight452.33 g/mol
Exact Mass451.04
IUPAC Name3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide
SMILESCC1(O)CCC([C@H](CO)Nc2c(Br)cc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22BrN3O6S/c1-15(21)4-2-9(3-5-15)12(8-20)18-14-11(16)6-10(26(17,24)25)7-13(14)19(22)23/h6-7,9,12,18,20-21H,2-5,8H2,1H3,(H2,17,24,25)/t9?,12-,15?/m0/s1
InChIKeyWNIMPPFBFBTITC-RHJSQNMRSA-N
XLogP1.72
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 51.72
H-Bond Donors ≤ 54
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-bromo-4-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 162470604
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
3-bromo-N-(1-cyclopropylpropyl)-4-nitroaniline
CID 82864937
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
CID 21320411
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
(2S)-2-(hydroxymethyl)-7-nitro-2,3-dihydro-1H-indole-5-sulfonamide
CID 142458109
3-nitro-4-[(2-oxo-1-piperidin-4-ylpropyl)amino]benzenesulfonamide
CID 90410498
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120582360
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
CID 159558435
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
CID 116737111
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
CID 133496467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide (CID 146472447) is 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide is CC1(O)CCC([C@H](CO)Nc2c(Br)cc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is WNIMPPFBFBTITC-RHJSQNMRSA-N. The full InChI is InChI=1S/C15H22BrN3O6S/c1-15(21)4-2-9(3-5-15)12(8-20)18-14-11(16)6-10(26(17,24)25)7-13(14)19(22)23/h6-7,9,12,18,20-21H,2-5,8H2,1H3,(H2,17,24,25)/t9?,12-,15?/m0/s1.
What are the key properties of 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide?
3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 452.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(1R)-2-hydroxy-1-(4-hydroxy-4-methylcyclohexyl)ethyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 146472447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).