2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

C18H20N6O4S — CID 54314425

IUPAC2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCn1nnn(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCC(CN)O4)cc2)c1=O
InChIInChI=1S/C18H20N6O4S/c1-23-18(25)24(22-21-23)14-5-3-13(4-6-14)20-29(26,27)16-8-9-17-12(10-16)2-7-15(11-19)28-17/h3-6,8-10,15,20H,2,7,11,19H2,1H3
InChIKeySNDPZWGLSWDGMP-UHFFFAOYSA-N
MW416.46 g/mol
LogP0.42
Rot. Bonds5

About 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 54314425) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
PubChem CID54314425
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCn1nnn(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCC(CN)O4)cc2)c1=O
InChIInChI=1S/C18H20N6O4S/c1-23-18(25)24(22-21-23)14-5-3-13(4-6-14)20-29(26,27)16-8-9-17-12(10-16)2-7-15(11-19)28-17/h3-6,8-10,15,20H,2,7,11,19H2,1H3
InChIKeySNDPZWGLSWDGMP-UHFFFAOYSA-N
XLogP0.42
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (CID 54314425) is 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCC(CN)O4)cc2)c1=O.
What is the InChIKey of 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
The InChIKey is SNDPZWGLSWDGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-23-18(25)24(22-21-23)14-5-3-13(4-6-14)20-29(26,27)16-8-9-17-12(10-16)2-7-15(11-19)28-17/h3-6,8-10,15,20H,2,7,11,19H2,1H3.
What are the key properties of 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?
2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 416.46 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 54314425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).