N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide

C28H37N5O4S — CID 57392965

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C28H37N5O4S/c1-20-25(27(34)29-21(2)28(3,4)5)26(33(30-20)23-11-7-6-8-12-23)31-38(35,36)24-13-9-10-22(18-24)19-32-14-16-37-17-15-32/h6-13,18,21,31H,14-17,19H2,1-5H3,(H,29,34)/t21-/m0/s1
InChIKeyAPVDYTYHJFKIEK-NRFANRHFSA-N
MW539.70 g/mol
LogP3.98
Rot. Bonds8

About N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 57392965) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide
PubChem CID57392965
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C28H37N5O4S/c1-20-25(27(34)29-21(2)28(3,4)5)26(33(30-20)23-11-7-6-8-12-23)31-38(35,36)24-13-9-10-22(18-24)19-32-14-16-37-17-15-32/h6-13,18,21,31H,14-17,19H2,1-5H3,(H,29,34)/t21-/m0/s1
InChIKeyAPVDYTYHJFKIEK-NRFANRHFSA-N
XLogP3.98
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 91650297
3,5-dimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 31787078
3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide
CID 69292631
3-(morpholin-4-ylmethyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 28631315
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide;molecular hydrogen
CID 159347294
3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24549522
5-chloro-3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 51155914
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(phenylsulfamoyl)benzamide
CID 55814511
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 92683706
3-(morpholin-4-ylmethyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95237190
3-[(4-methylphenyl)sulfamoyl]-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 30102988
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide (CID 57392965) is N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cccc(CN3CCOCC3)c2)c1C(=O)N[C@@H](C)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is APVDYTYHJFKIEK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-20-25(27(34)29-21(2)28(3,4)5)26(33(30-20)23-11-7-6-8-12-23)31-38(35,36)24-13-9-10-22(18-24)19-32-14-16-37-17-15-32/h6-13,18,21,31H,14-17,19H2,1-5H3,(H,29,34)/t21-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 57392965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).