[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate

C42H40N4O8S2 — CID 155661532

IUPAC[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate
SMILESO=C(NCC1CCCC(CNC(=O)Nc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)C1)Nc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C42H40N4O8S2/c47-41(45-35-14-6-16-37(25-35)53-55(49,50)39-20-18-31-10-1-3-12-33(31)23-39)43-27-29-8-5-9-30(22-29)28-44-42(48)46-36-15-7-17-38(26-36)54-56(51,52)40-21-19-32-11-2-4-13-34(32)24-40/h1-4,6-7,10-21,23-26,29-30H,5,8-9,22,27-28H2,(H2,43,45,47)(H2,44,46,48)
InChIKeySCJNLVQIOLIXGK-UHFFFAOYSA-N
MW792.94 g/mol
LogP8.28
Rot. Bonds12

About [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate

[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate (PubChem CID 155661532) has the molecular formula C42H40N4O8S2 and a molecular weight of 792.94 g/mol. Its IUPAC name is [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate
PubChem CID155661532
Molecular FormulaC42H40N4O8S2
Molecular Weight792.94 g/mol
Exact Mass792.23
IUPAC Name[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate
SMILESO=C(NCC1CCCC(CNC(=O)Nc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)C1)Nc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C42H40N4O8S2/c47-41(45-35-14-6-16-37(25-35)53-55(49,50)39-20-18-31-10-1-3-12-33(31)23-39)43-27-29-8-5-9-30(22-29)28-44-42(48)46-36-15-7-17-38(26-36)54-56(51,52)40-21-19-32-11-2-4-13-34(32)24-40/h1-4,6-7,10-21,23-26,29-30H,5,8-9,22,27-28H2,(H2,43,45,47)(H2,44,46,48)
InChIKeySCJNLVQIOLIXGK-UHFFFAOYSA-N
XLogP8.28
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[[(1R,3S)-3-[[(3-methoxyphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27017960
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
N-[(3-hydroxycyclohexyl)methyl]-N'-naphthalen-2-yloxamide
CID 111490653
1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2-methylpropoxy)phenyl]urea
CID 111473884
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43834026
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
CID 172730685

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate (CID 155661532) is [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate is O=C(NCC1CCCC(CNC(=O)Nc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)C1)Nc1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate?
The InChIKey is SCJNLVQIOLIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O8S2/c47-41(45-35-14-6-16-37(25-35)53-55(49,50)39-20-18-31-10-1-3-12-33(31)23-39)43-27-29-8-5-9-30(22-29)28-44-42(48)46-36-15-7-17-38(26-36)54-56(51,52)40-21-19-32-11-2-4-13-34(32)24-40/h1-4,6-7,10-21,23-26,29-30H,5,8-9,22,27-28H2,(H2,43,45,47)(H2,44,46,48).
What are the key properties of [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate?
[3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate has a molecular weight of 792.94 g/mol, XLogP of 8.28, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[(3-naphthalen-2-ylsulfonyloxyphenyl)carbamoylamino]methyl]cyclohexyl]methylcarbamoylamino]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 155661532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).