4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide

C19H25N3O4S — CID 24636731

IUPAC4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25N3O4S/c20-27(25,26)16-3-1-15(2-4-16)18(24)22-21-17(23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyNSXZVMQKOYXILE-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.70
Rot. Bonds4

About 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide

4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 24636731) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID24636731
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H25N3O4S/c20-27(25,26)16-3-1-15(2-4-16)18(24)22-21-17(23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyNSXZVMQKOYXILE-UHFFFAOYSA-N
XLogP1.70
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
N'-[2-(1-adamantyl)acetyl]-4-tert-butylbenzohydrazide
CID 7917870
N'-[2-(1-adamantyl)acetyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 7978897
N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 4831478
2-(1-adamantyl)-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]acetamide
CID 4820820
N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide
CID 34056969
N'-[2-(1-adamantyl)acetyl]pyridine-3-carbohydrazide
CID 26641233
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 18107728
N'-[2-(1-adamantyl)acetyl]-3,5-dimethoxybenzohydrazide
CID 7742291
N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
CID 9475003

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide (CID 24636731) is 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is NSXZVMQKOYXILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c20-27(25,26)16-3-1-15(2-4-16)18(24)22-21-17(23)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,23)(H,22,24)(H2,20,25,26).
What are the key properties of 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide?
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24636731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).