N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C26H30N4O5S — CID 22351285

IUPACN-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30N4O5S/c1-4-34-23-16-19(12-15-22(23)35-17(2)3)24(29-20-13-10-18(11-14-20)25(27)28)26(31)30-36(32,33)21-8-6-5-7-9-21/h5-17,24,29H,4H2,1-3H3,(H3,27,28)(H,30,31)
InChIKeyTZTGDSJKKVVPPS-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.81
Rot. Bonds11

About N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 22351285) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID22351285
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC NameN-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30N4O5S/c1-4-34-23-16-19(12-15-22(23)35-17(2)3)24(29-20-13-10-18(11-14-20)25(27)28)26(31)30-36(32,33)21-8-6-5-7-9-21/h5-17,24,29H,4H2,1-3H3,(H3,27,28)(H,30,31)
InChIKeyTZTGDSJKKVVPPS-UHFFFAOYSA-N
XLogP3.81
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 22351285) is N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is TZTGDSJKKVVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-4-34-23-16-19(12-15-22(23)35-17(2)3)24(29-20-13-10-18(11-14-20)25(27)28)26(31)30-36(32,33)21-8-6-5-7-9-21/h5-17,24,29H,4H2,1-3H3,(H3,27,28)(H,30,31).
What are the key properties of N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 510.62 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 22351285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).