1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea

C23H25N5O4S — CID 4251623

IUPAC1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2C2=NCCCCC2)cc1
InChIInChI=1S/C23H25N5O4S/c1-16-11-13-18(14-12-16)33(31,32)27-23(30)25-21-20(19-10-6-3-7-15-24-19)22(29)28(26-21)17-8-4-2-5-9-17/h2,4-5,8-9,11-14,26H,3,6-7,10,15H2,1H3,(H2,25,27,30)
InChIKeySMNTVRNPVPENGD-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea

1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea (PubChem CID 4251623) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea
PubChem CID4251623
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2C2=NCCCCC2)cc1
InChIInChI=1S/C23H25N5O4S/c1-16-11-13-18(14-12-16)33(31,32)27-23(30)25-21-20(19-10-6-3-7-15-24-19)22(29)28(26-21)17-8-4-2-5-9-17/h2,4-5,8-9,11-14,26H,3,6-7,10,15H2,1H3,(H2,25,27,30)
InChIKeySMNTVRNPVPENGD-UHFFFAOYSA-N
XLogP3.35
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea (CID 4251623) is 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2C2=NCCCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea?
The InChIKey is SMNTVRNPVPENGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-16-11-13-18(14-12-16)33(31,32)27-23(30)25-21-20(19-10-6-3-7-15-24-19)22(29)28(26-21)17-8-4-2-5-9-17/h2,4-5,8-9,11-14,26H,3,6-7,10,15H2,1H3,(H2,25,27,30).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea?
1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea has a molecular weight of 467.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[3-oxo-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-yl]urea is sourced from PubChem (CID 4251623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).