N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide

C20H27N3O4S — CID 18107728

IUPACN-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H27N3O4S/c1-28(26,27)23-17-4-2-3-16(8-17)19(25)22-21-18(24)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15,23H,5-7,9-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRUNABNDJYMNMTB-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.43
Rot. Bonds5

About N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide

N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide (PubChem CID 18107728) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
PubChem CID18107728
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H27N3O4S/c1-28(26,27)23-17-4-2-3-16(8-17)19(25)22-21-18(24)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15,23H,5-7,9-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRUNABNDJYMNMTB-UHFFFAOYSA-N
XLogP2.43
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.43
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-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 134027331
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31726265
N'-[2-(1-adamantyl)acetyl]-4-tert-butylbenzohydrazide
CID 7917870
N'-[2-(1-adamantyl)acetyl]pyridine-3-carbohydrazide
CID 26641233
2-(1-adamantyl)-N-(3-methylsulfonylphenyl)acetamide
CID 17486752
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
N'-[2-(1-adamantyl)acetyl]-3,5-dimethoxybenzohydrazide
CID 7742291
N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide
CID 34056969
N'-(3-acetylphenyl)sulfonyl-2-(1-adamantyl)acetohydrazide
CID 26983030

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide (CID 18107728) is N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The InChIKey is RUNABNDJYMNMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-28(26,27)23-17-4-2-3-16(8-17)19(25)22-21-18(24)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15,23H,5-7,9-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide?
N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 18107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).