ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

C35H42N6O4S — CID 142921263

IUPACethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCC.CCc1cccnc1.COc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O4S.C7H9N.C2H6/c1-18(2)24-17-25(28-26(32)27-19-9-13-22(35-3)14-10-19)31(29-24)21-11-15-23(16-12-21)36(33,34)30-20-7-5-4-6-8-20;1-2-7-4-3-5-8-6-7;1-2/h4-18,30H,1-3H3,(H2,27,28,32);3-6H,2H2,1H3;1-2H3
InChIKeyOJRXLPJLYDGBGB-UHFFFAOYSA-N
MW642.83 g/mol
LogP8.12
Rot. Bonds9

About ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 142921263) has the molecular formula C35H42N6O4S and a molecular weight of 642.83 g/mol. Its IUPAC name is ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Nameethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
PubChem CID142921263
Molecular FormulaC35H42N6O4S
Molecular Weight642.83 g/mol
Exact Mass642.30
IUPAC Nameethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCC.CCc1cccnc1.COc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N5O4S.C7H9N.C2H6/c1-18(2)24-17-25(28-26(32)27-19-9-13-22(35-3)14-10-19)31(29-24)21-11-15-23(16-12-21)36(33,34)30-20-7-5-4-6-8-20;1-2-7-4-3-5-8-6-7;1-2/h4-18,30H,1-3H3,(H2,27,28,32);3-6H,2H2,1H3;1-2H3
InChIKeyOJRXLPJLYDGBGB-UHFFFAOYSA-N
XLogP8.12
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(2-amino-4-pyridinyl)oxy]phenyl]-3-[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 69149423
N-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]benzenesulfonamide
CID 67663058
(2S)-2-(4-methoxyphenoxy)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28632657
5-[(4-methoxyphenyl)sulfamoyl]-2-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 55993514
1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610845
1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
CID 25131974
(2R)-2-(4-methoxyphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 41479035
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 4939891
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-propan-2-ylpyrazol-1-yl]benzoate
CID 58011072
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43907781
1-[3-tert-butyl-1-[4-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
CID 58760599

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The IUPAC name of ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (CID 142921263) is ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The canonical SMILES for ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is CC.CCc1cccnc1.COc1ccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The InChIKey is OJRXLPJLYDGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S.C7H9N.C2H6/c1-18(2)24-17-25(28-26(32)27-19-9-13-22(35-3)14-10-19)31(29-24)21-11-15-23(16-12-21)36(33,34)30-20-7-5-4-6-8-20;1-2-7-4-3-5-8-6-7;1-2/h4-18,30H,1-3H3,(H2,27,28,32);3-6H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 642.83 g/mol, XLogP of 8.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylpyridine;1-(4-methoxyphenyl)-3-[1-[4-(phenylsulfamoyl)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 142921263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).