(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

C29H33N3O5S2 — CID 15049714

IUPAC(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-30(29(33)18-11-24-9-14-27(15-10-24)38(2,34)35)26-12-16-28(17-13-26)39(36,37)32-20-6-19-31(21-22-32)23-25-7-4-3-5-8-25/h3-5,7-18H,6,19-23H2,1-2H3/b18-11+
InChIKeyLRKWZGHUGLGYKD-WOJGMQOQSA-N
MW567.73 g/mol
LogP3.66
Rot. Bonds8

About (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049714) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049714
Molecular FormulaC29H33N3O5S2
Molecular Weight567.73 g/mol
Exact Mass567.19
IUPAC Name(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-30(29(33)18-11-24-9-14-27(15-10-24)38(2,34)35)26-12-16-28(17-13-26)39(36,37)32-20-6-19-31(21-22-32)23-25-7-4-3-5-8-25/h3-5,7-18H,6,19-23H2,1-2H3/b18-11+
InChIKeyLRKWZGHUGLGYKD-WOJGMQOQSA-N
XLogP3.66
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049714) is (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is LRKWZGHUGLGYKD-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-30(29(33)18-11-24-9-14-27(15-10-24)38(2,34)35)26-12-16-28(17-13-26)39(36,37)32-20-6-19-31(21-22-32)23-25-7-4-3-5-8-25/h3-5,7-18H,6,19-23H2,1-2H3/b18-11+.
What are the key properties of (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 567.73 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).