3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

C46H51BrN6O12S2 — CID 173093848

IUPAC3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)cc2)cn1.O=C(C=Cc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1)NOC1CCCCO1
InChIInChI=1S/C28H32N4O7S.C18H19BrN2O5S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26;19-15-5-7-16(8-6-15)27(23,24)21-11-10-14(13-21)4-9-17(22)20-26-18-3-1-2-12-25-18/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34);4-11,13,18H,1-3,12H2,(H,20,22)
InChIKeyHEYGYHMVAJHNPO-UHFFFAOYSA-N
MW1023.98 g/mol
LogP7.80
Rot. Bonds14

About 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate (PubChem CID 173093848) has the molecular formula C46H51BrN6O12S2 and a molecular weight of 1023.98 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
PubChem CID173093848
Molecular FormulaC46H51BrN6O12S2
Molecular Weight1023.98 g/mol
Exact Mass1022.22
IUPAC Name3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)cc2)cn1.O=C(C=Cc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1)NOC1CCCCO1
InChIInChI=1S/C28H32N4O7S.C18H19BrN2O5S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26;19-15-5-7-16(8-6-15)27(23,24)21-11-10-14(13-21)4-9-17(22)20-26-18-3-1-2-12-25-18/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34);4-11,13,18H,1-3,12H2,(H,20,22)
InChIKeyHEYGYHMVAJHNPO-UHFFFAOYSA-N
XLogP7.80
TPSA224.48 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.98
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The IUPAC name of 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate (CID 173093848) is 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The canonical SMILES for 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)cc2)cn1.O=C(C=Cc1ccn(S(=O)(=O)c2ccc(Br)cc2)c1)NOC1CCCCO1.
What is the InChIKey of 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The InChIKey is HEYGYHMVAJHNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S.C18H19BrN2O5S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26;19-15-5-7-16(8-6-15)27(23,24)21-11-10-14(13-21)4-9-17(22)20-26-18-3-1-2-12-25-18/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34);4-11,13,18H,1-3,12H2,(H,20,22).
What are the key properties of 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate has a molecular weight of 1023.98 g/mol, XLogP of 7.80, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide;tert-butyl N-[5-[4-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 173093848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).