benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C23H22ClN3O4S — CID 70501290

IUPACbenzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESNS(=O)(=O)c1cc(Nc2ccc3c(c2)CN[C@H](C(=O)OCc2ccccc2)C3)ccc1Cl
InChIInChI=1S/C23H22ClN3O4S/c24-20-9-8-19(12-22(20)32(25,29)30)27-18-7-6-16-11-21(26-13-17(16)10-18)23(28)31-14-15-4-2-1-3-5-15/h1-10,12,21,26-27H,11,13-14H2,(H2,25,29,30)/t21-/m0/s1
InChIKeyVKAHQKMMERNPRN-NRFANRHFSA-N
MW471.97 g/mol
LogP3.49
Rot. Bonds6

About benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 70501290) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID70501290
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Namebenzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESNS(=O)(=O)c1cc(Nc2ccc3c(c2)CN[C@H](C(=O)OCc2ccccc2)C3)ccc1Cl
InChIInChI=1S/C23H22ClN3O4S/c24-20-9-8-19(12-22(20)32(25,29)30)27-18-7-6-16-11-21(26-13-17(16)10-18)23(28)31-14-15-4-2-1-3-5-15/h1-10,12,21,26-27H,11,13-14H2,(H2,25,29,30)/t21-/m0/s1
InChIKeyVKAHQKMMERNPRN-NRFANRHFSA-N
XLogP3.49
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
(3R)-N-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11044233
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 170602194
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
cyclopentylmethyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895732
benzyl 4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazine-1-carboxylate
CID 58622394
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 70501290) is benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is NS(=O)(=O)c1cc(Nc2ccc3c(c2)CN[C@H](C(=O)OCc2ccccc2)C3)ccc1Cl.
What is the InChIKey of benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is VKAHQKMMERNPRN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c24-20-9-8-19(12-22(20)32(25,29)30)27-18-7-6-16-11-21(26-13-17(16)10-18)23(28)31-14-15-4-2-1-3-5-15/h1-10,12,21,26-27H,11,13-14H2,(H2,25,29,30)/t21-/m0/s1.
What are the key properties of benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 471.97 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-7-(4-chloro-3-sulfamoylanilino)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 70501290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).