3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide

C12H15ClN4O3S — CID 106069749

IUPAC3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CN)cc(Cl)cc1S(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H15ClN4O3S/c1-20-12-8(4-14)2-9(13)3-11(12)21(18,19)17-6-10-5-15-7-16-10/h2-3,5,7,17H,4,6,14H2,1H3,(H,15,16)
InChIKeyGIQZIGSXLQAZKM-UHFFFAOYSA-N
MW330.80 g/mol
LogP1.01
Rot. Bonds6

About 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide (PubChem CID 106069749) has the molecular formula C12H15ClN4O3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide
PubChem CID106069749
Molecular FormulaC12H15ClN4O3S
Molecular Weight330.80 g/mol
Exact Mass330.06
IUPAC Name3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1c(CN)cc(Cl)cc1S(=O)(=O)NCc1cnc[nH]1
InChIInChI=1S/C12H15ClN4O3S/c1-20-12-8(4-14)2-9(13)3-11(12)21(18,19)17-6-10-5-15-7-16-10/h2-3,5,7,17H,4,6,14H2,1H3,(H,15,16)
InChIKeyGIQZIGSXLQAZKM-UHFFFAOYSA-N
XLogP1.01
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231743
3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053865
4-(aminomethyl)-2-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 106069704
3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551861
3-amino-2,4-difluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 107343653
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231192
2-(ethylaminomethyl)-5-fluoro-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 106069613
5-chloro-2-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701487
5-[(sulfamoylamino)methyl]-1H-imidazole
CID 57034342
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423582
3-(aminomethyl)-5-chloro-2-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052686
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102701324

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide (CID 106069749) is 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide is COc1c(CN)cc(Cl)cc1S(=O)(=O)NCc1cnc[nH]1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide?
The InChIKey is GIQZIGSXLQAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3S/c1-20-12-8(4-14)2-9(13)3-11(12)21(18,19)17-6-10-5-15-7-16-10/h2-3,5,7,17H,4,6,14H2,1H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide has a molecular weight of 330.80 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 106069749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).