6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide

C20H24N3O2S2+ — CID 9024323

IUPAC6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide
SMILESCCCCc1ccc([C@H](Nc2ccc(S(N)(=O)=O)c[nH+]2)c2cccs2)cc1
InChIInChI=1S/C20H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)20(18-6-4-13-26-18)23-19-12-11-17(14-22-19)27(21,24)25/h4,6-14,20H,2-3,5H2,1H3,(H,22,23)(H2,21,24,25)/p+1/t20-/m0/s1
InChIKeyHSICGFBXTPHNNN-FQEVSTJZSA-O
MW402.57 g/mol
LogP3.75
Rot. Bonds8

About 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide

6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide (PubChem CID 9024323) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide
PubChem CID9024323
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Name6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide
SMILESCCCCc1ccc([C@H](Nc2ccc(S(N)(=O)=O)c[nH+]2)c2cccs2)cc1
InChIInChI=1S/C20H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)20(18-6-4-13-26-18)23-19-12-11-17(14-22-19)27(21,24)25/h4,6-14,20H,2-3,5H2,1H3,(H,22,23)(H2,21,24,25)/p+1/t20-/m0/s1
InChIKeyHSICGFBXTPHNNN-FQEVSTJZSA-O
XLogP3.75
TPSA86.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-butylphenyl)-thiophen-2-ylmethanamine
CID 4962878
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
N-[(4-butylphenyl)-thiophen-2-ylmethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 42930319
4-butyl-N-(1-thiophen-2-ylpentyl)aniline
CID 89492358
4-(acetamidomethyl)-N-[(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 46655862
4-nonylbenzenesulfonamide
CID 19845394
1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine
CID 119109846
2-[[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993496
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993493
4-(2-amino-2-oxoethoxy)-N-[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 41411582
4-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43769722
N-[(4-butylphenyl)-thiophen-2-ylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 18275719

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide (CID 9024323) is 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide is CCCCc1ccc([C@H](Nc2ccc(S(N)(=O)=O)c[nH+]2)c2cccs2)cc1.
What is the InChIKey of 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide?
The InChIKey is HSICGFBXTPHNNN-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c1-2-3-5-15-7-9-16(10-8-15)20(18-6-4-13-26-18)23-19-12-11-17(14-22-19)27(21,24)25/h4,6-14,20H,2-3,5H2,1H3,(H,22,23)(H2,21,24,25)/p+1/t20-/m0/s1.
What are the key properties of 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide?
6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide has a molecular weight of 402.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9024323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).