7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine

C29H30N4O5S2 — CID 91099749

IUPAC7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
SMILESCN1c2cc(CN)ccc2C(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)CS1(=O)=O
InChIInChI=1S/C29H30N4O5S2/c1-32-28-15-20(18-30)11-14-25(28)26(19-40(32,37)38)31-29(34)17-27(22-8-3-2-4-9-22)33(39(35)36)24-13-12-21-7-5-6-10-23(21)16-24/h2-16,26-27H,17-19,30H2,1H3,(H,31,34)(H,35,36)
InChIKeyJHIUWAGSNWMFEJ-UHFFFAOYSA-N
MW578.72 g/mol
LogP4.01
Rot. Bonds8

About 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine

7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine (PubChem CID 91099749) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine.

Molecular Properties

Compound Name7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
PubChem CID91099749
Molecular FormulaC29H30N4O5S2
Molecular Weight578.72 g/mol
Exact Mass578.17
IUPAC Name7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
SMILESCN1c2cc(CN)ccc2C(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)CS1(=O)=O
InChIInChI=1S/C29H30N4O5S2/c1-32-28-15-20(18-30)11-14-25(28)26(19-40(32,37)38)31-29(34)17-27(22-8-3-2-4-9-22)33(39(35)36)24-13-12-21-7-5-6-10-23(21)16-24/h2-16,26-27H,17-19,30H2,1H3,(H,31,34)(H,35,36)
InChIKeyJHIUWAGSNWMFEJ-UHFFFAOYSA-N
XLogP4.01
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?
The IUPAC name of 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine (CID 91099749) is 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine.
What is the SMILES notation for 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?
The canonical SMILES for 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine is CN1c2cc(CN)ccc2C(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)CS1(=O)=O.
What is the InChIKey of 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?
The InChIKey is JHIUWAGSNWMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-32-28-15-20(18-30)11-14-25(28)26(19-40(32,37)38)31-29(34)17-27(22-8-3-2-4-9-22)33(39(35)36)24-13-12-21-7-5-6-10-23(21)16-24/h2-16,26-27H,17-19,30H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine?
7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine has a molecular weight of 578.72 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine is sourced from PubChem (CID 91099749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).