4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide

C29H29BrN4O4S — CID 22351301

IUPAC4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCNS(=O)(=O)c2ccccc2Br)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C29H29BrN4O4S/c1-37-27-19-24(15-16-26(27)38-20-21-7-3-2-4-8-21)34(23-13-11-22(12-14-23)29(31)32)18-17-33-39(35,36)28-10-6-5-9-25(28)30/h2-16,19,33H,17-18,20H2,1H3,(H3,31,32)
InChIKeyNEFPIGRROIQDPS-UHFFFAOYSA-N
MW609.55 g/mol
LogP5.44
Rot. Bonds12

About 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide

4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide (PubChem CID 22351301) has the molecular formula C29H29BrN4O4S and a molecular weight of 609.55 g/mol. Its IUPAC name is 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide
PubChem CID22351301
Molecular FormulaC29H29BrN4O4S
Molecular Weight609.55 g/mol
Exact Mass608.11
IUPAC Name4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCNS(=O)(=O)c2ccccc2Br)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C29H29BrN4O4S/c1-37-27-19-24(15-16-26(27)38-20-21-7-3-2-4-8-21)34(23-13-11-22(12-14-23)29(31)32)18-17-33-39(35,36)28-10-6-5-9-25(28)30/h2-16,19,33H,17-18,20H2,1H3,(H3,31,32)
InChIKeyNEFPIGRROIQDPS-UHFFFAOYSA-N
XLogP5.44
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54348369
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
CID 54263971
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54374394
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 150732564
3-methoxy-4-(pyridin-4-ylmethoxy)benzenecarboximidamide;hydrochloride
CID 82253528
4-[(4-chlorophenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240843
2-bromo-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3482971
3-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24709656
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide?
The IUPAC name of 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide (CID 22351301) is 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide.
What is the SMILES notation for 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide?
The canonical SMILES for 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCNS(=O)(=O)c2ccccc2Br)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide?
The InChIKey is NEFPIGRROIQDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O4S/c1-37-27-19-24(15-16-26(27)38-20-21-7-3-2-4-8-21)34(23-13-11-22(12-14-23)29(31)32)18-17-33-39(35,36)28-10-6-5-9-25(28)30/h2-16,19,33H,17-18,20H2,1H3,(H3,31,32).
What are the key properties of 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide?
4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide has a molecular weight of 609.55 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide is sourced from PubChem (CID 22351301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).