hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid

C29H29N5O7S — CID 70072848

IUPAChydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2nc3c(-c4ccccc4)cccc3cc2C(=O)O)cc1.NO.NO
InChIInChI=1S/C29H23N3O5S.2H3NO/c1-37-23-12-14-24(15-13-23)38(35,36)32(19-20-7-6-16-30-18-20)28-26(29(33)34)17-22-10-5-11-25(27(22)31-28)21-8-3-2-4-9-21;2*1-2/h2-18H,19H2,1H3,(H,33,34);2*2H,1H2
InChIKeyHNLQDGNRIPJZLT-UHFFFAOYSA-N
MW591.65 g/mol
LogP4.07
Rot. Bonds8

About hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid

hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid (PubChem CID 70072848) has the molecular formula C29H29N5O7S and a molecular weight of 591.65 g/mol. Its IUPAC name is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Namehydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
PubChem CID70072848
Molecular FormulaC29H29N5O7S
Molecular Weight591.65 g/mol
Exact Mass591.18
IUPAC Namehydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2nc3c(-c4ccccc4)cccc3cc2C(=O)O)cc1.NO.NO
InChIInChI=1S/C29H23N3O5S.2H3NO/c1-37-23-12-14-24(15-13-23)38(35,36)32(19-20-7-6-16-30-18-20)28-26(29(33)34)17-22-10-5-11-25(27(22)31-28)21-8-3-2-4-9-21;2*1-2/h2-18H,19H2,1H3,(H,33,34);2*2H,1H2
InChIKeyHNLQDGNRIPJZLT-UHFFFAOYSA-N
XLogP4.07
TPSA202.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 70127725
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 54383718
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
4-methoxy-N-(1-methyl-3-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 141009707
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 70126163
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid?
The IUPAC name of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid (CID 70072848) is hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid?
The canonical SMILES for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2nc3c(-c4ccccc4)cccc3cc2C(=O)O)cc1.NO.NO.
What is the InChIKey of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid?
The InChIKey is HNLQDGNRIPJZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S.2H3NO/c1-37-23-12-14-24(15-13-23)38(35,36)32(19-20-7-6-16-30-18-20)28-26(29(33)34)17-22-10-5-11-25(27(22)31-28)21-8-3-2-4-9-21;2*1-2/h2-18H,19H2,1H3,(H,33,34);2*2H,1H2.
What are the key properties of hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid?
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid has a molecular weight of 591.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 70072848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).