1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea

C21H28N4O6S2 — CID 19966672

IUPAC1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCC(C)S(=O)(=O)NC(=O)Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H28N4O6S2/c1-14(2)32(28,29)24-20(26)22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-21(27)25-33(30,31)15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXYYGFMVODBSJCB-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.00
Rot. Bonds8

About 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea

1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 19966672) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID19966672
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC Name1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCC(C)S(=O)(=O)NC(=O)Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H28N4O6S2/c1-14(2)32(28,29)24-20(26)22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-21(27)25-33(30,31)15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXYYGFMVODBSJCB-UHFFFAOYSA-N
XLogP3.00
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;1-(4-fluorophenyl)-3-propan-2-ylsulfonylurea;hydride
CID 173290755
1-(dimethylamino)-3-[4-[[4-(dimethylaminocarbamoylamino)phenyl]methyl]phenyl]urea
CID 12842685
1-(4-benzylphenyl)-3-methylurea
CID 145326557
1-naphthalen-1-ylsulfonyl-3-[4-[[4-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 23176149
N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
1-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]-3-(2-methylpropyl)urea
CID 177002479
2-ethyl-N-[4-[[4-(2-ethylbutanoylamino)phenyl]methyl]phenyl]butanamide
CID 2165509
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
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1-(4-ethylphenyl)-3-methylurea
CID 54250791
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-(3-nitrophenyl)sulfonyl-3-[4-[[4-[(3-nitrophenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 19966682

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 19966672) is 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea is CC(C)S(=O)(=O)NC(=O)Nc1ccc(Cc2ccc(NC(=O)NS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is XYYGFMVODBSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-14(2)32(28,29)24-20(26)22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-21(27)25-33(30,31)15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 496.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-3-[4-[[4-(propan-2-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 19966672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).