1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea

C26H49N5O3S — CID 67830237

IUPAC1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea
SMILESCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(N)CCCC(C)C)cccc1C(N)CCCC(C)C
InChIInChI=1S/C26H49N5O3S/c1-7-8-18-31(6)35(33,34)30-26(32)29-25-21(23(27)16-9-12-19(2)3)14-11-15-22(25)24(28)17-10-13-20(4)5/h11,14-15,19-20,23-24H,7-10,12-13,16-18,27-28H2,1-6H3,(H2,29,30,32)
InChIKeySWYRQSHSFPMMCL-UHFFFAOYSA-N
MW511.78 g/mol
LogP5.44
Rot. Bonds16

About 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea

1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea (PubChem CID 67830237) has the molecular formula C26H49N5O3S and a molecular weight of 511.78 g/mol. Its IUPAC name is 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea.

Molecular Properties

Compound Name1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea
PubChem CID67830237
Molecular FormulaC26H49N5O3S
Molecular Weight511.78 g/mol
Exact Mass511.36
IUPAC Name1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea
SMILESCCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(N)CCCC(C)C)cccc1C(N)CCCC(C)C
InChIInChI=1S/C26H49N5O3S/c1-7-8-18-31(6)35(33,34)30-26(32)29-25-21(23(27)16-9-12-19(2)3)14-11-15-22(25)24(28)17-10-13-20(4)5/h11,14-15,19-20,23-24H,7-10,12-13,16-18,27-28H2,1-6H3,(H2,29,30,32)
InChIKeySWYRQSHSFPMMCL-UHFFFAOYSA-N
XLogP5.44
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
CID 19611842
1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
CID 67859948
sodium dibutylsulfamoyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]azanide
CID 10694102
1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
CID 155076518
1-[[butyl(methyl)sulfamoyl]amino]-3-(hydroxymethyl)benzene
CID 54898316
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
3-amino-1-[[butyl(methyl)sulfamoyl]amino]butane
CID 63251281

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea?
The IUPAC name of 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea (CID 67830237) is 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea.
What is the SMILES notation for 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea?
The canonical SMILES for 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea is CCCCN(C)S(=O)(=O)NC(=O)Nc1c(C(N)CCCC(C)C)cccc1C(N)CCCC(C)C.
What is the InChIKey of 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea?
The InChIKey is SWYRQSHSFPMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N5O3S/c1-7-8-18-31(6)35(33,34)30-26(32)29-25-21(23(27)16-9-12-19(2)3)14-11-15-22(25)24(28)17-10-13-20(4)5/h11,14-15,19-20,23-24H,7-10,12-13,16-18,27-28H2,1-6H3,(H2,29,30,32).
What are the key properties of 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea?
1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea has a molecular weight of 511.78 g/mol, XLogP of 5.44, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(1-amino-5-methylhexyl)phenyl]-3-[butyl(methyl)sulfamoyl]urea is sourced from PubChem (CID 67830237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).