[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate

C20H25BrN2O5S — CID 4072511

IUPAC[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(C(=O)Nc2ccccc2Br)C(C)C)ccc1OC
InChIInChI=1S/C20H25BrN2O5S/c1-5-29(25,26)28-19-12-15(10-11-18(19)27-4)13-23(14(2)3)20(24)22-17-9-7-6-8-16(17)21/h6-12,14H,5,13H2,1-4H3,(H,22,24)
InChIKeyPXLIAFNLZQUJEN-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.63
Rot. Bonds8

About [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate

[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 4072511) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID4072511
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(CN(C(=O)Nc2ccccc2Br)C(C)C)ccc1OC
InChIInChI=1S/C20H25BrN2O5S/c1-5-29(25,26)28-19-12-15(10-11-18(19)27-4)13-23(14(2)3)20(24)22-17-9-7-6-8-16(17)21/h6-12,14H,5,13H2,1-4H3,(H,22,24)
InChIKeyPXLIAFNLZQUJEN-UHFFFAOYSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
2-[(2-bromophenyl)carbamoyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5108587
1-benzyl-3-(3,4-dimethoxyphenyl)-1-propan-2-ylurea
CID 108866155

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 4072511) is [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate is CCS(=O)(=O)Oc1cc(CN(C(=O)Nc2ccccc2Br)C(C)C)ccc1OC.
What is the InChIKey of [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is PXLIAFNLZQUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-5-29(25,26)28-19-12-15(10-11-18(19)27-4)13-23(14(2)3)20(24)22-17-9-7-6-8-16(17)21/h6-12,14H,5,13H2,1-4H3,(H,22,24).
What are the key properties of [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 485.40 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 4072511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).