3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide

C37H41N5O4S2 — CID 123672383

IUPAC3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide
SMILESNC(N)=NC(C/C(N)=N/CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21)C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C37H41N5O4S2/c38-36(41-24-27-11-7-9-25-21-30(17-19-32(25)27)47(43,44)28-12-3-1-4-13-28)23-35(42-37(39)40)34-16-8-10-26-22-31(18-20-33(26)34)48(45,46)29-14-5-2-6-15-29/h1-6,12-15,17-22,27,34-35H,7-11,16,23-24H2,(H2,38,41)(H4,39,40,42)
InChIKeyBBZPZTSWHJWGRA-UHFFFAOYSA-N
MW683.90 g/mol
LogP5.28
Rot. Bonds10

About 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide

3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide (PubChem CID 123672383) has the molecular formula C37H41N5O4S2 and a molecular weight of 683.90 g/mol. Its IUPAC name is 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide.

Molecular Properties

Compound Name3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide
PubChem CID123672383
Molecular FormulaC37H41N5O4S2
Molecular Weight683.90 g/mol
Exact Mass683.26
IUPAC Name3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide
SMILESNC(N)=NC(C/C(N)=N/CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21)C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C37H41N5O4S2/c38-36(41-24-27-11-7-9-25-21-30(17-19-32(25)27)47(43,44)28-12-3-1-4-13-28)23-35(42-37(39)40)34-16-8-10-26-22-31(18-20-33(26)34)48(45,46)29-14-5-2-6-15-29/h1-6,12-15,17-22,27,34-35H,7-11,16,23-24H2,(H2,38,41)(H4,39,40,42)
InChIKeyBBZPZTSWHJWGRA-UHFFFAOYSA-N
XLogP5.28
TPSA171.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 55.28
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

6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
CID 162148460
(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59850114
6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59021826
1-cyano-2-[[(1R)-6-(2-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine
CID 59021714
N'-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylethane-1,2-diamine
CID 11523041
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 66651542
2-[6-(2-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethanamine
CID 11609675
[(1R)-6-(3-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889892
2-amino-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 46889353
N'-[[6-(benzenesulfonamido)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N,N-dimethylethanimidamide
CID 68836798
[6-(1H-pyrazol-4-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 66651597
3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 147537608

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide?
The IUPAC name of 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide (CID 123672383) is 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide.
What is the SMILES notation for 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide?
The canonical SMILES for 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide is NC(N)=NC(C/C(N)=N/CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21)C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide?
The InChIKey is BBZPZTSWHJWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O4S2/c38-36(41-24-27-11-7-9-25-21-30(17-19-32(25)27)47(43,44)28-12-3-1-4-13-28)23-35(42-37(39)40)34-16-8-10-26-22-31(18-20-33(26)34)48(45,46)29-14-5-2-6-15-29/h1-6,12-15,17-22,27,34-35H,7-11,16,23-24H2,(H2,38,41)(H4,39,40,42).
What are the key properties of 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide?
3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide has a molecular weight of 683.90 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N'-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(diaminomethylideneamino)propanimidamide is sourced from PubChem (CID 123672383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).