1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid

C21H28N2O7S — CID 70089778

IUPAC1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OCCCC)CCC2C(=O)O)cc1
InChIInChI=1S/C21H28N2O7S/c1-3-5-15-29-17-7-9-18(10-8-17)31(27,28)23-14-13-22(12-11-19(23)20(24)25)21(26)30-16-6-4-2/h7-10,19H,4,6,11-16H2,1-2H3,(H,24,25)
InChIKeyKRDXFLSXBWWKIA-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.17
Rot. Bonds8

About 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid

1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid (PubChem CID 70089778) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
PubChem CID70089778
Molecular FormulaC21H28N2O7S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OCCCC)CCC2C(=O)O)cc1
InChIInChI=1S/C21H28N2O7S/c1-3-5-15-29-17-7-9-18(10-8-17)31(27,28)23-14-13-22(12-11-19(23)20(24)25)21(26)30-16-6-4-2/h7-10,19H,4,6,11-16H2,1-2H3,(H,24,25)
InChIKeyKRDXFLSXBWWKIA-UHFFFAOYSA-N
XLogP2.17
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613055
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 68884322
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612857
butyl aziridine-1-carboxylate
CID 12641
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551

Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid (CID 70089778) is 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OCCCC)CCC2C(=O)O)cc1.
What is the InChIKey of 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid?
The InChIKey is KRDXFLSXBWWKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S/c1-3-5-15-29-17-7-9-18(10-8-17)31(27,28)23-14-13-22(12-11-19(23)20(24)25)21(26)30-16-6-4-2/h7-10,19H,4,6,11-16H2,1-2H3,(H,24,25).
What are the key properties of 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid?
1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid has a molecular weight of 452.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 70089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).