N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide

C27H30N8O2S — CID 172528463

IUPACN-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide
SMILESNCc1ccc2cc(-c3nn[nH]n3)n(Cc3cc(NS(=O)(=O)CC[C@@H]4CCCN4)cc4ccccc34)c2c1
InChIInChI=1S/C27H30N8O2S/c28-16-18-7-8-20-15-26(27-30-33-34-31-27)35(25(20)12-18)17-21-14-23(13-19-4-1-2-6-24(19)21)32-38(36,37)11-9-22-5-3-10-29-22/h1-2,4,6-8,12-15,22,29,32H,3,5,9-11,16-17,28H2,(H,30,31,33,34)/t22-/m0/s1
InChIKeyADHUPVBMKUWGHM-QFIPXVFZSA-N
MW530.66 g/mol
LogP3.37
Rot. Bonds9

About N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide

N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide (PubChem CID 172528463) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide
PubChem CID172528463
Molecular FormulaC27H30N8O2S
Molecular Weight530.66 g/mol
Exact Mass530.22
IUPAC NameN-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide
SMILESNCc1ccc2cc(-c3nn[nH]n3)n(Cc3cc(NS(=O)(=O)CC[C@@H]4CCCN4)cc4ccccc34)c2c1
InChIInChI=1S/C27H30N8O2S/c28-16-18-7-8-20-15-26(27-30-33-34-31-27)35(25(20)12-18)17-21-14-23(13-19-4-1-2-6-24(19)21)32-38(36,37)11-9-22-5-3-10-29-22/h1-2,4,6-8,12-15,22,29,32H,3,5,9-11,16-17,28H2,(H,30,31,33,34)/t22-/m0/s1
InChIKeyADHUPVBMKUWGHM-QFIPXVFZSA-N
XLogP3.37
TPSA143.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide with MolForge

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Related Compounds

2-piperidin-2-ylethyl 6-(aminomethyl)-1-[[3-(benzylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528502
N-(3-fluorophenyl)-2-piperidin-2-ylethanesulfonamide
CID 60865299
N-(4-methoxyphenyl)-2-pyrrolidin-2-ylethanesulfonamide
CID 115071361
morpholin-3-ylmethyl 6-(aminomethyl)-1-[[3-[(2,6-dimethylphenyl)methylsulfonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528716
N-(3-methoxyphenyl)-2-piperidin-2-ylethanesulfonamide
CID 60864201
2-piperidin-2-yl-N-thiophen-3-ylethanesulfonamide
CID 66353750
N-(2-methylsulfanylphenyl)-2-piperidin-2-ylethanesulfonamide
CID 107642155
2-pyridin-2-yl-N-(2-pyrrolidin-2-ylethyl)ethanesulfonamide
CID 114794213
N-phenyl-1-piperidin-2-ylmethanesulfonamide
CID 54974221
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-piperidin-2-ylethanesulfonamide
CID 114388291
N-(5-methyl-1,2-oxazol-3-yl)-2-piperidin-2-ylethanesulfonamide
CID 54973736
(1-methylpiperidin-4-yl)methyl 6-(aminomethyl)-1-[[3-(furan-3-ylmethylsulfonylamino)naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172528531

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide (CID 172528463) is N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide is NCc1ccc2cc(-c3nn[nH]n3)n(Cc3cc(NS(=O)(=O)CC[C@@H]4CCCN4)cc4ccccc34)c2c1.
What is the InChIKey of N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide?
The InChIKey is ADHUPVBMKUWGHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N8O2S/c28-16-18-7-8-20-15-26(27-30-33-34-31-27)35(25(20)12-18)17-21-14-23(13-19-4-1-2-6-24(19)21)32-38(36,37)11-9-22-5-3-10-29-22/h1-2,4,6-8,12-15,22,29,32H,3,5,9-11,16-17,28H2,(H,30,31,33,34)/t22-/m0/s1.
What are the key properties of N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide?
N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide has a molecular weight of 530.66 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(aminomethyl)-2-(2H-tetrazol-5-yl)indol-1-yl]methyl]naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 172528463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).