tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium

C16H21ClN2O3S2 — CID 175121562

IUPACtert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H]1CCCc2c1c1ccccc1n2S(=O)(=O)Cl
InChIInChI=1S/C16H21ClN2O3S2/c1-16(2,3)23(20)18-12-8-6-10-14-15(12)11-7-4-5-9-13(11)19(14)24(17,21)22/h4-5,7,9,12,18H,6,8,10H2,1-3H3/t12-,23?/m0/s1
InChIKeyFWVCPHIALSXDOM-AKYMPMEGSA-N
MW388.94 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium

tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium (PubChem CID 175121562) has the molecular formula C16H21ClN2O3S2 and a molecular weight of 388.94 g/mol. Its IUPAC name is tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
PubChem CID175121562
Molecular FormulaC16H21ClN2O3S2
Molecular Weight388.94 g/mol
Exact Mass388.07
IUPAC Nametert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H]1CCCc2c1c1ccccc1n2S(=O)(=O)Cl
InChIInChI=1S/C16H21ClN2O3S2/c1-16(2,3)23(20)18-12-8-6-10-14-15(12)11-7-4-5-9-13(11)19(14)24(17,21)22/h4-5,7,9,12,18H,6,8,10H2,1-3H3/t12-,23?/m0/s1
InChIKeyFWVCPHIALSXDOM-AKYMPMEGSA-N
XLogP3.40
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(4R)-6-methoxy-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium
CID 175117828
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
2-[[4-(methylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008935
(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147103
1-tert-butyl-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
CID 175334508
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
3-(benzenesulfonyl)-N-(1,3-dimethyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 146038147
1-(3-methylcyclohexyl)indole-3-sulfonyl chloride
CID 113341476
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium (CID 175121562) is tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H]1CCCc2c1c1ccccc1n2S(=O)(=O)Cl.
What is the InChIKey of tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
The InChIKey is FWVCPHIALSXDOM-AKYMPMEGSA-N. The full InChI is InChI=1S/C16H21ClN2O3S2/c1-16(2,3)23(20)18-12-8-6-10-14-15(12)11-7-4-5-9-13(11)19(14)24(17,21)22/h4-5,7,9,12,18H,6,8,10H2,1-3H3/t12-,23?/m0/s1.
What are the key properties of tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium has a molecular weight of 388.94 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4S)-9-chlorosulfonyl-1,2,3,4-tetrahydrocarbazol-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175121562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).