N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide

C15H23NO4S — CID 97206863

IUPACN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C15H23NO4S/c1-3-4-8-21(17,18)16-10-12-9-13-6-5-7-14(19-2)15(13)20-11-12/h5-7,12,16H,3-4,8-11H2,1-2H3/t12-/m0/s1
InChIKeyHEGLSIAWEZKPTP-LBPRGKRZSA-N
MW313.42 g/mol
LogP1.97
Rot. Bonds7

About N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide

N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide (PubChem CID 97206863) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide
PubChem CID97206863
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC[C@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C15H23NO4S/c1-3-4-8-21(17,18)16-10-12-9-13-6-5-7-14(19-2)15(13)20-11-12/h5-7,12,16H,3-4,8-11H2,1-2H3/t12-/m0/s1
InChIKeyHEGLSIAWEZKPTP-LBPRGKRZSA-N
XLogP1.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]azepane-1-sulfonamide
CID 97206285
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]ethanesulfonamide
CID 93072784
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-1-carboxamide
CID 72877803
(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 129411882
1-N'-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclopropane-1,1-dicarboxamide
CID 72847861
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 97208608
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2,6-dimethylpyridine-4-carboxamide
CID 99929986
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-phenylsulfanylacetamide
CID 97278413
N-[[3-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenyl]methyl]propanamide
CID 97209832
N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 72868574
3-(3,4-dimethoxyphenyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide
CID 72881967
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-(methoxymethyl)thiophene-2-carboxamide
CID 97275063

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide (CID 97206863) is N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC[C@H]1COc2c(cccc2OC)C1.
What is the InChIKey of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide?
The InChIKey is HEGLSIAWEZKPTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-4-8-21(17,18)16-10-12-9-13-6-5-7-14(19-2)15(13)20-11-12/h5-7,12,16H,3-4,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide?
N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 97206863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).