1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea

C23H29N5O3S — CID 25036730

IUPAC1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C23H29N5O3S/c1-15-6-7-24-21(26-15)28-32(30,31)20-4-2-19(3-5-20)27-22(29)25-14-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-7,16-18H,8-14H2,1H3,(H,24,26,28)(H2,25,27,29)
InChIKeyCCFOXGXIHQYYQB-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.92
Rot. Bonds6

About 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea

1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea (PubChem CID 25036730) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
PubChem CID25036730
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)n1
InChIInChI=1S/C23H29N5O3S/c1-15-6-7-24-21(26-15)28-32(30,31)20-4-2-19(3-5-20)27-22(29)25-14-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-7,16-18H,8-14H2,1H3,(H,24,26,28)(H2,25,27,29)
InChIKeyCCFOXGXIHQYYQB-UHFFFAOYSA-N
XLogP3.92
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6S)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 98161355
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43909360
(3R,5S)-3,5-dimethyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]adamantane-1-carboxamide
CID 1348595
3-cyclopentyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 1224874
4-(ethylsulfonylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 19683635
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 2933308
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
4-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 154848341
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 16801174
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147340

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea (CID 25036730) is 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)n1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea?
The InChIKey is CCFOXGXIHQYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15-6-7-24-21(26-15)28-32(30,31)20-4-2-19(3-5-20)27-22(29)25-14-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-7,16-18H,8-14H2,1H3,(H,24,26,28)(H2,25,27,29).
What are the key properties of 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea?
1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea has a molecular weight of 455.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 25036730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).