[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate

C15H21BrN2O5S — CID 176615701

IUPAC[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC[C@H](CNc1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21BrN2O5S/c1-24(21,22)23-8-2-3-12(11-4-5-11)10-17-14-7-6-13(16)9-15(14)18(19)20/h6-7,9,11-12,17H,2-5,8,10H2,1H3/t12-/m1/s1
InChIKeyISTYCIKPWDVVCB-GFCCVEGCSA-N
MW421.31 g/mol
LogP3.55
Rot. Bonds10

About [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate

[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate (PubChem CID 176615701) has the molecular formula C15H21BrN2O5S and a molecular weight of 421.31 g/mol. Its IUPAC name is [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate
PubChem CID176615701
Molecular FormulaC15H21BrN2O5S
Molecular Weight421.31 g/mol
Exact Mass420.04
IUPAC Name[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate
SMILESCS(=O)(=O)OCCC[C@H](CNc1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C15H21BrN2O5S/c1-24(21,22)23-8-2-3-12(11-4-5-11)10-17-14-7-6-13(16)9-15(14)18(19)20/h6-7,9,11-12,17H,2-5,8,10H2,1H3/t12-/m1/s1
InChIKeyISTYCIKPWDVVCB-GFCCVEGCSA-N
XLogP3.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-5-(4-bromo-2-nitroanilino)-4-methylpentyl] 4-methylbenzenesulfonate
CID 176615696
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441802
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate?
The IUPAC name of [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate (CID 176615701) is [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate.
What is the SMILES notation for [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate?
The canonical SMILES for [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate is CS(=O)(=O)OCCC[C@H](CNc1ccc(Br)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate?
The InChIKey is ISTYCIKPWDVVCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21BrN2O5S/c1-24(21,22)23-8-2-3-12(11-4-5-11)10-17-14-7-6-13(16)9-15(14)18(19)20/h6-7,9,11-12,17H,2-5,8,10H2,1H3/t12-/m1/s1.
What are the key properties of [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate?
[(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate has a molecular weight of 421.31 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-(4-bromo-2-nitroanilino)-4-cyclopropylpentyl] methanesulfonate is sourced from PubChem (CID 176615701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).