1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea

C26H25N3O4S — CID 166185052

IUPAC1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1
InChIInChI=1S/C26H25N3O4S/c1-34(32,33)18-8-6-7-16(13-18)25(30)28-29-26(31)27-15-17-14-23-19-9-2-4-11-21(19)24(17)22-12-5-3-10-20(22)23/h2-13,17,23-24H,14-15H2,1H3,(H,28,30)(H2,27,29,31)
InChIKeyYACJUXXKYRLICE-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.33
Rot. Bonds4

About 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea

1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea (PubChem CID 166185052) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea.

Molecular Properties

Compound Name1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
PubChem CID166185052
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea
SMILESCS(=O)(=O)c1cccc(C(=O)NNC(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1
InChIInChI=1S/C26H25N3O4S/c1-34(32,33)18-8-6-7-16(13-18)25(30)28-29-26(31)27-15-17-14-23-19-9-2-4-11-21(19)24(17)22-12-5-3-10-20(22)23/h2-13,17,23-24H,14-15H2,1H3,(H,28,30)(H2,27,29,31)
InChIKeyYACJUXXKYRLICE-UHFFFAOYSA-N
XLogP3.33
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.33
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

4-methylsulfonyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzamide
CID 25496478
4-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 5298348
5-bromo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)pyridine-3-carboxamide
CID 18270618
N-[(3-aminocyclobutyl)methyl]-3-methylsulfonylbenzamide
CID 66006871
2-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 42940509
N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
CID 30693866
N-bromo-3-methylsulfonylbenzamide
CID 174925666
3,4,5-trimethoxy-N'-(3-methylsulfonylbenzoyl)benzohydrazide
CID 31301682
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea
CID 166340557
(2R)-2-amino-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide;hydrochloride
CID 119271324
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The IUPAC name of 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea (CID 166185052) is 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea.
What is the SMILES notation for 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The canonical SMILES for 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea is CS(=O)(=O)c1cccc(C(=O)NNC(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1.
What is the InChIKey of 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
The InChIKey is YACJUXXKYRLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-34(32,33)18-8-6-7-16(13-18)25(30)28-29-26(31)27-15-17-14-23-19-9-2-4-11-21(19)24(17)22-12-5-3-10-20(22)23/h2-13,17,23-24H,14-15H2,1H3,(H,28,30)(H2,27,29,31).
What are the key properties of 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea?
1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea has a molecular weight of 475.57 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonylbenzoyl)amino]-3-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)urea is sourced from PubChem (CID 166185052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).