4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide

C20H21N3O6S — CID 33316587

IUPAC4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C20H21N3O6S/c1-4-12-21-30(26,27)16-9-6-14(7-10-16)19(24)22-23-20(25)15-8-11-17(29-5-2)18(13-15)28-3/h1,6-11,13,21H,5,12H2,2-3H3,(H,22,24)(H,23,25)
InChIKeyNPUJPGQASRQQOE-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.08
Rot. Bonds8

About 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide

4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 33316587) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID33316587
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C20H21N3O6S/c1-4-12-21-30(26,27)16-9-6-14(7-10-16)19(24)22-23-20(25)15-8-11-17(29-5-2)18(13-15)28-3/h1,6-11,13,21H,5,12H2,2-3H3,(H,22,24)(H,23,25)
InChIKeyNPUJPGQASRQQOE-UHFFFAOYSA-N
XLogP1.08
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N'-(4-ethylphenyl)sulfonyl-3-methoxybenzohydrazide
CID 9238646
N-(4-ethoxy-3-methoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 9102814
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 55580165
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
N'-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)-4-ethoxy-3-methoxybenzohydrazide
CID 26620956
4-butoxy-3-methoxy-N'-(4-propan-2-ylsulfonylbenzoyl)benzohydrazide
CID 46490716

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide (CID 33316587) is 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NPUJPGQASRQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-4-12-21-30(26,27)16-9-6-14(7-10-16)19(24)22-23-20(25)15-8-11-17(29-5-2)18(13-15)28-3/h1,6-11,13,21H,5,12H2,2-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide?
4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 431.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 33316587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).